(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C104H120Cl9N31O2S2 — CID 161290927

IUPAC(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1CCCC12CCN(c1nc(Cl)c(-c3cccc(Cl)c3Cl)c3nncn13)CC2.C[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nncn13)CC2.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C[C@@H](C)C[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H26Cl2N6.C21H22Cl3N5.C21H24Cl2N6O.C20H24ClN7OS.C20H24ClN7S/c1-13-10-17(25)22(11-13)6-8-29(9-7-22)21-27-14(2)18(20-28-26-12-30(20)21)15-4-3-5-16(23)19(15)24;1-13-4-3-7-21(13)8-10-28(11-9-21)20-26-18(24)16(19-27-25-12-29(19)20)14-5-2-6-15(22)17(14)23;1-12-16(14-4-3-5-15(22)17(14)23)19-27-25-11-29(19)20(26-12)28-8-6-21(7-9-28)10-30-13(2)18(21)24;1-12-16(22)20(11-29-12)3-7-27(8-4-20)19-26-10-14(18-25-6-9-28(18)19)30-13-2-5-24-17(23)15(13)21;1-13-3-2-5-20(13)6-9-27(10-7-20)19-24-11-15(18-26-25-12-28(18)19)29-14-4-8-23-17(22)16(14)21/h3-5,12-13,17H,6-11,25H2,1-2H3;2,5-6,12-13H,3-4,7-11H2,1H3;3-5,11,13,18H,6-10,24H2,1-2H3;2,5-6,9-10,12,16H,3-4,7-8,11,22H2,1H3,(H2,23,24);4,8,11-13H,2-3,5-7,9-10H2,1H3,(H2,22,23)/t13-,17+;13-;13-,18+;12-,16+;13-/m01001/s1
InChIKeyVGIHRIIDTSVRBP-UQHWGLSDSA-N
MW2219.53 g/mol
LogP21.80
Rot. Bonds12

About (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 161290927) has the molecular formula C104H120Cl9N31O2S2 and a molecular weight of 2219.53 g/mol. Its IUPAC name is (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID161290927
Molecular FormulaC104H120Cl9N31O2S2
Molecular Weight2219.53 g/mol
Exact Mass2213.69
IUPAC Name(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1CCCC12CCN(c1nc(Cl)c(-c3cccc(Cl)c3Cl)c3nncn13)CC2.C[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nncn13)CC2.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C[C@@H](C)C[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H26Cl2N6.C21H22Cl3N5.C21H24Cl2N6O.C20H24ClN7OS.C20H24ClN7S/c1-13-10-17(25)22(11-13)6-8-29(9-7-22)21-27-14(2)18(20-28-26-12-30(20)21)15-4-3-5-16(23)19(15)24;1-13-4-3-7-21(13)8-10-28(11-9-21)20-26-18(24)16(19-27-25-12-29(19)20)14-5-2-6-15(22)17(14)23;1-12-16(14-4-3-5-15(22)17(14)23)19-27-25-11-29(19)20(26-12)28-8-6-21(7-9-28)10-30-13(2)18(21)24;1-12-16(22)20(11-29-12)3-7-27(8-4-20)19-26-10-14(18-25-6-9-28(18)19)30-13-2-5-24-17(23)15(13)21;1-13-3-2-5-20(13)6-9-27(10-7-20)19-24-11-15(18-26-25-12-28(18)19)29-14-4-8-23-17(22)16(14)21/h3-5,12-13,17H,6-11,25H2,1-2H3;2,5-6,12-13H,3-4,7-11H2,1H3;3-5,11,13,18H,6-10,24H2,1-2H3;2,5-6,9-10,12,16H,3-4,7-8,11,22H2,1H3,(H2,23,24);4,8,11-13H,2-3,5-7,9-10H2,1H3,(H2,22,23)/t13-,17+;13-;13-,18+;12-,16+;13-/m01001/s1
InChIKeyVGIHRIIDTSVRBP-UQHWGLSDSA-N
XLogP21.80
TPSA393.05 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds12
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.53
LogP ≤ 521.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
CID 167672540
(4R)-8-[7-amino-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;1-[8-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;(3S,4S)-3-methyl-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 163527306
(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane
CID 161290928
(3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171782725
(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 146466905
(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257086
(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
CID 151600041
(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 158134535
(3S,4S)-8-[8-(7-chloroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146466982
(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine
CID 155322402
3-chloro-4-[5-(3-methyl-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
CID 139427326
(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427222

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 161290927) is (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1CCCC12CCN(c1nc(Cl)c(-c3cccc(Cl)c3Cl)c3nncn13)CC2.C[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nncn13)CC2.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C[C@@H](C)C[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.
What is the InChIKey of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is VGIHRIIDTSVRBP-UQHWGLSDSA-N. The full InChI is InChI=1S/C22H26Cl2N6.C21H22Cl3N5.C21H24Cl2N6O.C20H24ClN7OS.C20H24ClN7S/c1-13-10-17(25)22(11-13)6-8-29(9-7-22)21-27-14(2)18(20-28-26-12-30(20)21)15-4-3-5-16(23)19(15)24;1-13-4-3-7-21(13)8-10-28(11-9-21)20-26-18(24)16(19-27-25-12-29(19)20)14-5-2-6-15(22)17(14)23;1-12-16(14-4-3-5-15(22)17(14)23)19-27-25-11-29(19)20(26-12)28-8-6-21(7-9-28)10-30-13(2)18(21)24;1-12-16(22)20(11-29-12)3-7-27(8-4-20)19-26-10-14(18-25-6-9-28(18)19)30-13-2-5-24-17(23)15(13)21;1-13-3-2-5-20(13)6-9-27(10-7-20)19-24-11-15(18-26-25-12-28(18)19)29-14-4-8-23-17(22)16(14)21/h3-5,12-13,17H,6-11,25H2,1-2H3;2,5-6,12-13H,3-4,7-11H2,1H3;3-5,11,13,18H,6-10,24H2,1-2H3;2,5-6,9-10,12,16H,3-4,7-8,11,22H2,1H3,(H2,23,24);4,8,11-13H,2-3,5-7,9-10H2,1H3,(H2,22,23)/t13-,17+;13-;13-,18+;12-,16+;13-/m01001/s1.
What are the key properties of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 2219.53 g/mol, XLogP of 21.80, 12 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 161290927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).