CID 161202898

C225H257B2Cl14F18KN43O32S5 — CID 161202898

IUPAC—
SMILESC.C.C.C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(F)c1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.FB(F)F.NC(=O)c1cc(F)c(Cl)nc1Cl.O=C(Cl)C(=O)Cl.O=C(Cl)C(=O)Cl.O=C(O)c1cc(F)c(Cl)nc1Cl.O[B]Oc1c(O)cccc1F.Oc1[c-]c(F)ccc1.S.S.S.S.S.[K+]
InChIInChI=1S/C32H36F2N6O4.C30H30F2N6O3.C27H28F2N6O2.C26H32ClFN6O3.C16H15Cl2FN4O2.2C16H14ClFN4O2.C10H20N2O2.C9H14N2.C7H7F.C6H5BFO3.C6H3Cl2FN2O.C6H2Cl2FNO2.C6H4FO.C3H3ClO.2C2Cl2O2.5CH4.BF3.K.5H2S/c1-17(2)25-27(18(3)11-12-35-25)40-29-20(15-22(34)26(36-29)24-21(33)9-8-10-23(24)41)28(37-30(40)42)39-14-13-38(16-19(39)4)31(43)44-32(5,6)7;1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3;1-14(2)22-24(15(3)8-9-31-22)35-26-17(25(33-27(35)37)34-11-10-30-13-16(34)4)12-19(29)23(32-26)21-18(28)6-5-7-20(21)36;1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(19)14(18)22-13(9)17;2*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6(2)9-8(10)7(3)4-5-11-9;1-6-3-2-4-7(8)5-6;8-4-2-1-3-5(9)6(4)11-7-10;7-4-2(6(10)12)1-3(9)5(8)11-4;7-4-2(6(11)12)1-3(9)5(8)10-4;7-5-2-1-3-6(8)4-5;1-2-3(4)5;2*3-1(5)2(4)6;;;;;;2-1(3)4;;;;;;/h8-12,15,17,19,41H,13-14,16H2,1-7H3;6-11,14,16,18,39H,1,12-13,15H2,2-5H3;5-9,12,14,16,30,36H,10-11,13H2,1-4H3;8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);2*4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-6H,10H2,1-3H3;2-5H,1H3;1-3,9-10H;1H,(H2,10,12);1H,(H,11,12);1-3,8H;2H,1H2;;;5*1H4;;;5*1H2/q;;;;;;;;;;;;;-1;;;;;;;;;;+1;;;;;/t19-;18-;2*16-;;;;8-;;;;;;;;;;;;;;;;;;;;;/m0000...0...................../s1
InChIKeyORAYLQNAPHLWSF-KOURTRSDSA-N
MW5135.16 g/mol
LogP43.46
Rot. Bonds31

About CID 161202898

CID 161202898 (PubChem CID 161202898) has the molecular formula C225H257B2Cl14F18KN43O32S5 and a molecular weight of 5135.16 g/mol.

Molecular Properties

Compound NameCID 161202898
PubChem CID161202898
Molecular FormulaC225H257B2Cl14F18KN43O32S5
Molecular Weight5135.16 g/mol
Exact Mass5125.36
IUPAC Name—
SMILESC.C.C.C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(F)c1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.FB(F)F.NC(=O)c1cc(F)c(Cl)nc1Cl.O=C(Cl)C(=O)Cl.O=C(Cl)C(=O)Cl.O=C(O)c1cc(F)c(Cl)nc1Cl.O[B]Oc1c(O)cccc1F.Oc1[c-]c(F)ccc1.S.S.S.S.S.[K+]
InChIInChI=1S/C32H36F2N6O4.C30H30F2N6O3.C27H28F2N6O2.C26H32ClFN6O3.C16H15Cl2FN4O2.2C16H14ClFN4O2.C10H20N2O2.C9H14N2.C7H7F.C6H5BFO3.C6H3Cl2FN2O.C6H2Cl2FNO2.C6H4FO.C3H3ClO.2C2Cl2O2.5CH4.BF3.K.5H2S/c1-17(2)25-27(18(3)11-12-35-25)40-29-20(15-22(34)26(36-29)24-21(33)9-8-10-23(24)41)28(37-30(40)42)39-14-13-38(16-19(39)4)31(43)44-32(5,6)7;1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3;1-14(2)22-24(15(3)8-9-31-22)35-26-17(25(33-27(35)37)34-11-10-30-13-16(34)4)12-19(29)23(32-26)21-18(28)6-5-7-20(21)36;1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(19)14(18)22-13(9)17;2*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6(2)9-8(10)7(3)4-5-11-9;1-6-3-2-4-7(8)5-6;8-4-2-1-3-5(9)6(4)11-7-10;7-4-2(6(10)12)1-3(9)5(8)11-4;7-4-2(6(11)12)1-3(9)5(8)10-4;7-5-2-1-3-6(8)4-5;1-2-3(4)5;2*3-1(5)2(4)6;;;;;;2-1(3)4;;;;;;/h8-12,15,17,19,41H,13-14,16H2,1-7H3;6-11,14,16,18,39H,1,12-13,15H2,2-5H3;5-9,12,14,16,30,36H,10-11,13H2,1-4H3;8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);2*4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-6H,10H2,1-3H3;2-5H,1H3;1-3,9-10H;1H,(H2,10,12);1H,(H,11,12);1-3,8H;2H,1H2;;;5*1H4;;;5*1H2/q;;;;;;;;;;;;;-1;;;;;;;;;;+1;;;;;/t19-;18-;2*16-;;;;8-;;;;;;;;;;;;;;;;;;;;;/m0000...0...................../s1
InChIKeyORAYLQNAPHLWSF-KOURTRSDSA-N
XLogP43.46
TPSA994.93 Ų
H-Bond Donors15
H-Bond Acceptors65
Rotatable Bonds31
Heavy Atoms340
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005135.16
LogP ≤ 543.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1065

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Related Compounds

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CID 159919992
bis(6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one);methane
CID 158209799
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235742
tert-butyl (3S)-4-[1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088583
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732789
tert-butyl (3S)-4-[6-chloro-7-(3-fluoro-2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732737
6-fluoro-7-(2-fluoro-6-sulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 155774806
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
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tert-butyl (3S)-4-[7-chloro-1-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175116712

Frequently Asked Questions

What is the IUPAC name of CID 161202898?
The IUPAC name of CID 161202898 (CID 161202898) is not available.
What is the SMILES notation for CID 161202898?
The canonical SMILES for CID 161202898 is C.C.C.C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(F)c1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.FB(F)F.NC(=O)c1cc(F)c(Cl)nc1Cl.O=C(Cl)C(=O)Cl.O=C(Cl)C(=O)Cl.O=C(O)c1cc(F)c(Cl)nc1Cl.O[B]Oc1c(O)cccc1F.Oc1[c-]c(F)ccc1.S.S.S.S.S.[K+].
What is the InChIKey of CID 161202898?
The InChIKey is ORAYLQNAPHLWSF-KOURTRSDSA-N. The full InChI is InChI=1S/C32H36F2N6O4.C30H30F2N6O3.C27H28F2N6O2.C26H32ClFN6O3.C16H15Cl2FN4O2.2C16H14ClFN4O2.C10H20N2O2.C9H14N2.C7H7F.C6H5BFO3.C6H3Cl2FN2O.C6H2Cl2FNO2.C6H4FO.C3H3ClO.2C2Cl2O2.5CH4.BF3.K.5H2S/c1-17(2)25-27(18(3)11-12-35-25)40-29-20(15-22(34)26(36-29)24-21(33)9-8-10-23(24)41)28(37-30(40)42)39-14-13-38(16-19(39)4)31(43)44-32(5,6)7;1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3;1-14(2)22-24(15(3)8-9-31-22)35-26-17(25(33-27(35)37)34-11-10-30-13-16(34)4)12-19(29)23(32-26)21-18(28)6-5-7-20(21)36;1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(19)14(18)22-13(9)17;2*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6(2)9-8(10)7(3)4-5-11-9;1-6-3-2-4-7(8)5-6;8-4-2-1-3-5(9)6(4)11-7-10;7-4-2(6(10)12)1-3(9)5(8)11-4;7-4-2(6(11)12)1-3(9)5(8)10-4;7-5-2-1-3-6(8)4-5;1-2-3(4)5;2*3-1(5)2(4)6;;;;;;2-1(3)4;;;;;;/h8-12,15,17,19,41H,13-14,16H2,1-7H3;6-11,14,16,18,39H,1,12-13,15H2,2-5H3;5-9,12,14,16,30,36H,10-11,13H2,1-4H3;8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);2*4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-6H,10H2,1-3H3;2-5H,1H3;1-3,9-10H;1H,(H2,10,12);1H,(H,11,12);1-3,8H;2H,1H2;;;5*1H4;;;5*1H2/q;;;;;;;;;;;;;-1;;;;;;;;;;+1;;;;;/t19-;18-;2*16-;;;;8-;;;;;;;;;;;;;;;;;;;;;/m0000...0...................../s1.
What are the key properties of CID 161202898?
CID 161202898 has a molecular weight of 5135.16 g/mol, XLogP of 43.46, 31 rotatable bonds, 15 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161202898 is sourced from PubChem (CID 161202898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).