N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C177H197Cl6FN44O24S6 — CID 157215158

IUPACN-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESC=C1OC(C)=C(COC(=O)NCC2(C)CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)c(N)n3)CC2)O1.CC1(F)C[C@@H](N)C2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)C1.C[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n1)CC2.C[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n1)CC2.C[C@@H]1COCC12CCN(c1cnc(Sc3cccc(CC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n1)CC2.C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C33H33ClN8O7S.C29H34ClFN8O3S.C29H34ClN7O3S.C29H30ClN7O3S.C29H33ClN6O4S.C28H33ClN8O4S/c1-18-21(49-19(2)48-18)16-47-32(46)37-17-33(3)10-13-41(14-11-33)24-15-36-30(27(35)39-24)50-22-8-6-7-20(26(22)34)38-28(43)25-29(44)40-23-9-4-5-12-42(23)31(25)45;1-28(31)13-18(32)29(15-28)8-11-38(12-9-29)20-14-34-26(23(33)36-20)43-17-6-4-5-16(22(17)30)35-24(40)21-25(41)37-19-7-2-3-10-39(19)27(21)42;2*1-17-6-5-10-29(17)11-14-36(15-12-29)21-16-32-27(24(31)34-21)41-19-8-4-7-18(23(19)30)33-25(38)22-26(39)35-20-9-2-3-13-37(20)28(22)40;1-17-15-40-16-29(17)8-11-35(12-9-29)22-14-32-27(25(31)33-22)41-20-6-4-5-18(24(20)30)13-19(37)23-26(38)34-21-7-2-3-10-36(21)28(23)39;1-15-22(30)28(14-41-15)8-11-36(12-9-28)19-13-32-26(23(31)34-19)42-17-6-4-5-16(21(17)29)33-24(38)20-25(39)35-18-7-2-3-10-37(18)27(20)40/h4-9,12,15,44H,2,10-11,13-14,16-17H2,1,3H3,(H2,35,39)(H,37,46)(H,38,43);4-6,14,18,41H,2-3,7-13,15,32H2,1H3,(H2,33,36)(H,35,40);4,7-8,16-17,39H,2-3,5-6,9-15H2,1H3,(H2,31,34)(H,33,38);2-4,7-9,13,16-17,39H,5-6,10-12,14-15H2,1H3,(H2,31,34)(H,33,38);4-6,14,17,38H,2-3,7-13,15-16H2,1H3,(H2,31,33);4-6,13,15,22,39H,2-3,7-12,14,30H2,1H3,(H2,31,34)(H,33,38)/t;18-,28?;3*17-;15-,22+/m.11110/s1
InChIKeyASIFWQJWPZVBHN-NSLCEJHFSA-N
MW3748.92 g/mol
LogP26.61
Rot. Bonds35

About N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 157215158) has the molecular formula C177H197Cl6FN44O24S6 and a molecular weight of 3748.92 g/mol. Its IUPAC name is N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound NameN-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID157215158
Molecular FormulaC177H197Cl6FN44O24S6
Molecular Weight3748.92 g/mol
Exact Mass3743.20
IUPAC NameN-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESC=C1OC(C)=C(COC(=O)NCC2(C)CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)c(N)n3)CC2)O1.CC1(F)C[C@@H](N)C2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)C1.C[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n1)CC2.C[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n1)CC2.C[C@@H]1COCC12CCN(c1cnc(Sc3cccc(CC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n1)CC2.C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C33H33ClN8O7S.C29H34ClFN8O3S.C29H34ClN7O3S.C29H30ClN7O3S.C29H33ClN6O4S.C28H33ClN8O4S/c1-18-21(49-19(2)48-18)16-47-32(46)37-17-33(3)10-13-41(14-11-33)24-15-36-30(27(35)39-24)50-22-8-6-7-20(26(22)34)38-28(43)25-29(44)40-23-9-4-5-12-42(23)31(25)45;1-28(31)13-18(32)29(15-28)8-11-38(12-9-29)20-14-34-26(23(33)36-20)43-17-6-4-5-16(22(17)30)35-24(40)21-25(41)37-19-7-2-3-10-39(19)27(21)42;2*1-17-6-5-10-29(17)11-14-36(15-12-29)21-16-32-27(24(31)34-21)41-19-8-4-7-18(23(19)30)33-25(38)22-26(39)35-20-9-2-3-13-37(20)28(22)40;1-17-15-40-16-29(17)8-11-35(12-9-29)22-14-32-27(25(31)33-22)41-20-6-4-5-18(24(20)30)13-19(37)23-26(38)34-21-7-2-3-10-36(21)28(23)39;1-15-22(30)28(14-41-15)8-11-36(12-9-28)19-13-32-26(23(31)34-19)42-17-6-4-5-16(21(17)29)33-24(38)20-25(39)35-18-7-2-3-10-37(18)27(20)40/h4-9,12,15,44H,2,10-11,13-14,16-17H2,1,3H3,(H2,35,39)(H,37,46)(H,38,43);4-6,14,18,41H,2-3,7-13,15,32H2,1H3,(H2,33,36)(H,35,40);4,7-8,16-17,39H,2-3,5-6,9-15H2,1H3,(H2,31,34)(H,33,38);2-4,7-9,13,16-17,39H,5-6,10-12,14-15H2,1H3,(H2,31,34)(H,33,38);4-6,14,17,38H,2-3,7-13,15-16H2,1H3,(H2,31,33);4-6,13,15,22,39H,2-3,7-12,14,30H2,1H3,(H2,31,34)(H,33,38)/t;18-,28?;3*17-;15-,22+/m.11110/s1
InChIKeyASIFWQJWPZVBHN-NSLCEJHFSA-N
XLogP26.61
TPSA949.78 Ų
H-Bond Donors20
H-Bond Acceptors68
Rotatable Bonds35
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003748.92
LogP ≤ 526.61
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1068

Analyze N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 157215158) is N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is C=C1OC(C)=C(COC(=O)NCC2(C)CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)c(N)n3)CC2)O1.CC1(F)C[C@@H](N)C2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)C1.C[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n1)CC2.C[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n1)CC2.C[C@@H]1COCC12CCN(c1cnc(Sc3cccc(CC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n1)CC2.C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)[C@@H]1N.
What is the InChIKey of N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is ASIFWQJWPZVBHN-NSLCEJHFSA-N. The full InChI is InChI=1S/C33H33ClN8O7S.C29H34ClFN8O3S.C29H34ClN7O3S.C29H30ClN7O3S.C29H33ClN6O4S.C28H33ClN8O4S/c1-18-21(49-19(2)48-18)16-47-32(46)37-17-33(3)10-13-41(14-11-33)24-15-36-30(27(35)39-24)50-22-8-6-7-20(26(22)34)38-28(43)25-29(44)40-23-9-4-5-12-42(23)31(25)45;1-28(31)13-18(32)29(15-28)8-11-38(12-9-29)20-14-34-26(23(33)36-20)43-17-6-4-5-16(22(17)30)35-24(40)21-25(41)37-19-7-2-3-10-39(19)27(21)42;2*1-17-6-5-10-29(17)11-14-36(15-12-29)21-16-32-27(24(31)34-21)41-19-8-4-7-18(23(19)30)33-25(38)22-26(39)35-20-9-2-3-13-37(20)28(22)40;1-17-15-40-16-29(17)8-11-35(12-9-29)22-14-32-27(25(31)33-22)41-20-6-4-5-18(24(20)30)13-19(37)23-26(38)34-21-7-2-3-10-36(21)28(23)39;1-15-22(30)28(14-41-15)8-11-36(12-9-28)19-13-32-26(23(31)34-19)42-17-6-4-5-16(21(17)29)33-24(38)20-25(39)35-18-7-2-3-10-37(18)27(20)40/h4-9,12,15,44H,2,10-11,13-14,16-17H2,1,3H3,(H2,35,39)(H,37,46)(H,38,43);4-6,14,18,41H,2-3,7-13,15,32H2,1H3,(H2,33,36)(H,35,40);4,7-8,16-17,39H,2-3,5-6,9-15H2,1H3,(H2,31,34)(H,33,38);2-4,7-9,13,16-17,39H,5-6,10-12,14-15H2,1H3,(H2,31,34)(H,33,38);4-6,14,17,38H,2-3,7-13,15-16H2,1H3,(H2,31,33);4-6,13,15,22,39H,2-3,7-12,14,30H2,1H3,(H2,31,34)(H,33,38)/t;18-,28?;3*17-;15-,22+/m.11110/s1.
What are the key properties of N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 3748.92 g/mol, XLogP of 26.61, 35 rotatable bonds, 20 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 157215158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).