5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide

C101H114Cl4N30O13S — CID 123503592

About 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide

5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide (PubChem CID 123503592) has the molecular formula C101H114Cl4N30O13S and a molecular weight of 2130.10 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide
• PubChem CID: 123503592
• Molecular Formula: C101H114Cl4N30O13S
• Molecular Weight: 2130.10 g/mol
• Exact Mass: 2126.77
• IUPAC Name: 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3nc(C)c(C)s3)c3nc(N)nc(Cl)c32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)NC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CC(=O)C(C)C)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CC(=O)C4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C26H29ClN8O4.C26H28ClN7O4.C25H31ClN8O2S.C24H26ClN7O3/c1-12-9-29-18(13(2)21(12)39-3)11-35-23-20(22(27)33-26(28)34-23)16(25(35)38)8-19-30-10-17(32-19)24(37)31-14-4-6-15(36)7-5-14;1-13-10-29-18(14(2)22(13)37-3)12-34-24-21(23(27)32-26(28)33-24)17(25(34)36)9-20-30-11-16(31-20)8-19(35)15-4-6-38-7-5-15;1-6-33(7-2)9-8-28-23(35)17-11-29-18(13(17)3)10-16-20-21(26)31-25(27)32-22(20)34(24(16)36)12-19-30-14(4)15(5)37-19;1-11(2)17(33)6-14-9-28-18(29-14)7-15-19-21(25)30-24(26)31-22(19)32(23(15)34)10-16-13(4)20(35-5)12(3)8-27-16/h8-10,14-15,36H,4-7,11H2,1-3H3,(H,30,32)(H,31,37)(H2,28,33,34);9-11,15H,4-8,12H2,1-3H3,(H,30,31)(H2,28,32,33);10-11,29H,6-9,12H2,1-5H3,(H,28,35)(H2,27,31,32);7-9,11H,6,10H2,1-5H3,(H,28,29)(H2,26,30,31)/b16-8-;17-9-;16-10-;15-7-
• InChIKey: HUFQVERHCMYNQW-GRXMEDCMSA-N
• XLogP: 12.55
• TPSA: 594.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2130.10
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?

The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide (CID 123503592) is 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide.

What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?

The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3nc(C)c(C)s3)c3nc(N)nc(Cl)c32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(C(=O)NC4CCC(O)CC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CC(=O)C(C)C)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3ncc(CC(=O)C4CCOCC4)[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?

The InChIKey is HUFQVERHCMYNQW-GRXMEDCMSA-N. The full InChI is InChI=1S/C26H29ClN8O4.C26H28ClN7O4.C25H31ClN8O2S.C24H26ClN7O3/c1-12-9-29-18(13(2)21(12)39-3)11-35-23-20(22(27)33-26(28)34-23)16(25(35)38)8-19-30-10-17(32-19)24(37)31-14-4-6-15(36)7-5-14;1-13-10-29-18(14(2)22(13)37-3)12-34-24-21(23(27)32-26(28)33-24)17(25(34)36)9-20-30-11-16(31-20)8-19(35)15-4-6-38-7-5-15;1-6-33(7-2)9-8-28-23(35)17-11-29-18(13(17)3)10-16-20-21(26)31-25(27)32-22(20)34(24(16)36)12-19-30-14(4)15(5)37-19;1-11(2)17(33)6-14-9-28-18(29-14)7-15-19-21(25)30-24(26)31-22(19)32(23(15)34)10-16-13(4)20(35-5)12(3)8-27-16/h8-10,14-15,36H,4-7,11H2,1-3H3,(H,30,32)(H,31,37)(H2,28,33,34);9-11,15H,4-8,12H2,1-3H3,(H,30,31)(H2,28,32,33);10-11,29H,6-9,12H2,1-5H3,(H,28,35)(H2,27,31,32);7-9,11H,6,10H2,1-5H3,(H,28,29)(H2,26,30,31)/b16-8-;17-9-;16-10-;15-7-.

What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide?

5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide has a molecular weight of 2130.10 g/mol, XLogP of 12.55, 29 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-4-chloro-7-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(3-methyl-2-oxobutyl)-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-[2-(oxan-4-yl)-2-oxoethyl]-1H-imidazol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;2-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(4-hydroxycyclohexyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 123503592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).