5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C56H64Cl2N16O7 — CID 152822379

About 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 152822379) has the molecular formula C56H64Cl2N16O7 and a molecular weight of 1144.14 g/mol. Its IUPAC name is 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 152822379
• Molecular Formula: C56H64Cl2N16O7
• Molecular Weight: 1144.14 g/mol
• Exact Mass: 1142.45
• IUPAC Name: 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]cc(C(=O)NCCN4CCOC(Nc5nc(Cl)c6c(n5)N(Cc5ncc(C)c(OC)c5C)C(=O)/C6=C\c5[nH]cc(C(=O)NCCN6CCCC6)c5C)C4)c3C)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C56H64Cl2N16O7/c1-28-21-62-40(32(5)45(28)79-7)25-73-49-43(47(57)67-55(59)69-49)34(53(73)77)19-38-31(4)37(24-64-38)52(76)61-12-16-72-17-18-81-42(27-72)66-56-68-48(58)44-35(20-39-30(3)36(23-65-39)51(75)60-11-15-71-13-9-10-14-71)54(78)74(50(44)70-56)26-41-33(6)46(80-8)29(2)22-63-41/h19-24,42,64-65H,9-18,25-27H2,1-8H3,(H,60,75)(H,61,76)(H2,59,67,69)(H,66,68,70)/b34-19-,35-20-
• InChIKey: SUDUYVKOQAXIIR-PDHAQUIHSA-N
• XLogP: 5.97
• TPSA: 279.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1144.14
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 152822379) is 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]cc(C(=O)NCCN4CCOC(Nc5nc(Cl)c6c(n5)N(Cc5ncc(C)c(OC)c5C)C(=O)/C6=C\c5[nH]cc(C(=O)NCCN6CCCC6)c5C)C4)c3C)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is SUDUYVKOQAXIIR-PDHAQUIHSA-N. The full InChI is InChI=1S/C56H64Cl2N16O7/c1-28-21-62-40(32(5)45(28)79-7)25-73-49-43(47(57)67-55(59)69-49)34(53(73)77)19-38-31(4)37(24-64-38)52(76)61-12-16-72-17-18-81-42(27-72)66-56-68-48(58)44-35(20-39-30(3)36(23-65-39)51(75)60-11-15-71-13-9-10-14-71)54(78)74(50(44)70-56)26-41-33(6)46(80-8)29(2)22-63-41/h19-24,42,64-65H,9-18,25-27H2,1-8H3,(H,60,75)(H,61,76)(H2,59,67,69)(H,66,68,70)/b34-19-,35-20-.

What are the key properties of 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 1144.14 g/mol, XLogP of 5.97, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-[[4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]ethyl]morpholin-2-yl]amino]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 152822379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).