(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

C85H108ClN29O10S4 — CID 158945666

IUPAC(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCC(C)[C@H](CO)Nc1nc(N2CCn3cnnc3C2)nc2c1S(=O)CC2.CCOC(=O)c1cn2c(n1)CN(c1nc3c(c(N[C@H]4CCC(=O)N(C)C4)n1)S(=O)CC3)CC2.Cc1ccc(-c2nnc3n2CCN(c2nc4c(c(N[C@H]5CCC(=O)N(C)C5)n2)S(=O)CC4)C3)cc1.Cc1ccc(Cc2nnc3n2CCN(c2nc4c(c(N[C@@H](CO)C(C)C)n2)S(=O)CC4)C3)cc1Cl
InChIInChI=1S/C24H30ClN7O2S.C24H28N8O2S.C21H27N7O4S.C16H23N7O2S/c1-14(2)19(13-33)26-23-22-18(6-9-35(22)34)27-24(28-23)31-7-8-32-20(29-30-21(32)12-31)11-16-5-4-15(3)17(25)10-16;1-15-3-5-16(6-4-15)23-29-28-19-14-31(10-11-32(19)23)24-26-18-9-12-35(34)21(18)22(27-24)25-17-7-8-20(33)30(2)13-17;1-3-32-20(30)15-11-27-7-8-28(12-16(27)23-15)21-24-14-6-9-33(31)18(14)19(25-21)22-13-4-5-17(29)26(2)10-13;1-10(2)12(8-24)18-15-14-11(3-6-26(14)25)19-16(20-15)22-4-5-23-9-17-21-13(23)7-22/h4-5,10,14,19,33H,6-9,11-13H2,1-3H3,(H,26,27,28);3-6,17H,7-14H2,1-2H3,(H,25,26,27);11,13H,3-10,12H2,1-2H3,(H,22,24,25);9-10,12,24H,3-8H2,1-2H3,(H,18,19,20)/t19-,35?;17-,35?;13-,33?;12-,26?/m0000/s1
InChIKeyJKUFVDWCLNKMRO-NFIUBEPJSA-N
MW1859.71 g/mol
LogP5.24
Rot. Bonds21

About (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 158945666) has the molecular formula C85H108ClN29O10S4 and a molecular weight of 1859.71 g/mol. Its IUPAC name is (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID158945666
Molecular FormulaC85H108ClN29O10S4
Molecular Weight1859.71 g/mol
Exact Mass1857.74
IUPAC Name(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCC(C)[C@H](CO)Nc1nc(N2CCn3cnnc3C2)nc2c1S(=O)CC2.CCOC(=O)c1cn2c(n1)CN(c1nc3c(c(N[C@H]4CCC(=O)N(C)C4)n1)S(=O)CC3)CC2.Cc1ccc(-c2nnc3n2CCN(c2nc4c(c(N[C@H]5CCC(=O)N(C)C5)n2)S(=O)CC4)C3)cc1.Cc1ccc(Cc2nnc3n2CCN(c2nc4c(c(N[C@@H](CO)C(C)C)n2)S(=O)CC4)C3)cc1Cl
InChIInChI=1S/C24H30ClN7O2S.C24H28N8O2S.C21H27N7O4S.C16H23N7O2S/c1-14(2)19(13-33)26-23-22-18(6-9-35(22)34)27-24(28-23)31-7-8-32-20(29-30-21(32)12-31)11-16-5-4-15(3)17(25)10-16;1-15-3-5-16(6-4-15)23-29-28-19-14-31(10-11-32(19)23)24-26-18-9-12-35(34)21(18)22(27-24)25-17-7-8-20(33)30(2)13-17;1-3-32-20(30)15-11-27-7-8-28(12-16(27)23-15)21-24-14-6-9-33(31)18(14)19(25-21)22-13-4-5-17(29)26(2)10-13;1-10(2)12(8-24)18-15-14-11(3-6-26(14)25)19-16(20-15)22-4-5-23-9-17-21-13(23)7-22/h4-5,10,14,19,33H,6-9,11-13H2,1-3H3,(H,26,27,28);3-6,17H,7-14H2,1-2H3,(H,25,26,27);11,13H,3-10,12H2,1-2H3,(H,22,24,25);9-10,12,24H,3-8H2,1-2H3,(H,18,19,20)/t19-,35?;17-,35?;13-,33?;12-,26?/m0000/s1
InChIKeyJKUFVDWCLNKMRO-NFIUBEPJSA-N
XLogP5.24
TPSA449.81 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001859.71
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one with MolForge

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Related Compounds

2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;ethyl 7-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 157317218
2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 158049812
(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;ethyl 7-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 159100423
(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 159382503
(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;ethyl 7-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 161632836

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 158945666) is (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is CC(C)[C@H](CO)Nc1nc(N2CCn3cnnc3C2)nc2c1S(=O)CC2.CCOC(=O)c1cn2c(n1)CN(c1nc3c(c(N[C@H]4CCC(=O)N(C)C4)n1)S(=O)CC3)CC2.Cc1ccc(-c2nnc3n2CCN(c2nc4c(c(N[C@H]5CCC(=O)N(C)C5)n2)S(=O)CC4)C3)cc1.Cc1ccc(Cc2nnc3n2CCN(c2nc4c(c(N[C@@H](CO)C(C)C)n2)S(=O)CC4)C3)cc1Cl.
What is the InChIKey of (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is JKUFVDWCLNKMRO-NFIUBEPJSA-N. The full InChI is InChI=1S/C24H30ClN7O2S.C24H28N8O2S.C21H27N7O4S.C16H23N7O2S/c1-14(2)19(13-33)26-23-22-18(6-9-35(22)34)27-24(28-23)31-7-8-32-20(29-30-21(32)12-31)11-16-5-4-15(3)17(25)10-16;1-15-3-5-16(6-4-15)23-29-28-19-14-31(10-11-32(19)23)24-26-18-9-12-35(34)21(18)22(27-24)25-17-7-8-20(33)30(2)13-17;1-3-32-20(30)15-11-27-7-8-28(12-16(27)23-15)21-24-14-6-9-33(31)18(14)19(25-21)22-13-4-5-17(29)26(2)10-13;1-10(2)12(8-24)18-15-14-11(3-6-26(14)25)19-16(20-15)22-4-5-23-9-17-21-13(23)7-22/h4-5,10,14,19,33H,6-9,11-13H2,1-3H3,(H,26,27,28);3-6,17H,7-14H2,1-2H3,(H,25,26,27);11,13H,3-10,12H2,1-2H3,(H,22,24,25);9-10,12,24H,3-8H2,1-2H3,(H,18,19,20)/t19-,35?;17-,35?;13-,33?;12-,26?/m0000/s1.
What are the key properties of (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
(2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 1859.71 g/mol, XLogP of 5.24, 21 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-[(3-chloro-4-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;ethyl 7-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;(5S)-1-methyl-5-[[2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 158945666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).