(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C86H97ClF9N23O9 — CID 159567714

About (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 159567714) has the molecular formula C86H97ClF9N23O9 and a molecular weight of 1803.31 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 159567714
• Molecular Formula: C86H97ClF9N23O9
• Molecular Weight: 1803.31 g/mol
• Exact Mass: 1801.74
• IUPAC Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(C(F)(F)F)c32)c1.COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c2nc(N)nc3C(F)(F)F)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)CN4CCC(C(F)(F)F)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C30H35F3N8O3.C28H29ClF3N7O3.C28H33F3N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(30(31,32)33)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-7-10-40;1-14-10-35-20(15(2)23(14)42-3)12-39-25-22(24(29)36-27(33)37-25)19(26(39)41)9-18-8-16(11-34-18)21(40)13-38-6-4-17(5-7-38)28(30,31)32;1-6-38(7-2)9-8-33-25(40)17-10-18(34-13-17)11-19-21-23(28(29,30)31)36-27(32)37-24(21)39(26(19)41)14-20-16(4)22(42-5)15(3)12-35-20/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39);8-11,17,34H,4-7,12-13H2,1-3H3,(H2,33,36,37);10-13,34H,6-9,14H2,1-5H3,(H,33,40)(H2,32,36,37)/b19-12-;19-9-;19-11-
• InChIKey: MHKIYZDJELOGHK-IOBYOYEESA-N
• XLogP: 12.15
• TPSA: 415.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.31
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 159567714) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(C(F)(F)F)c32)c1.COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c2nc(N)nc3C(F)(F)F)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)CN4CCC(C(F)(F)F)CC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is MHKIYZDJELOGHK-IOBYOYEESA-N. The full InChI is InChI=1S/C30H35F3N8O3.C28H29ClF3N7O3.C28H33F3N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(30(31,32)33)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-7-10-40;1-14-10-35-20(15(2)23(14)42-3)12-39-25-22(24(29)36-27(33)37-25)19(26(39)41)9-18-8-16(11-34-18)21(40)13-38-6-4-17(5-7-38)28(30,31)32;1-6-38(7-2)9-8-33-25(40)17-10-18(34-13-17)11-19-21-23(28(29,30)31)36-27(32)37-24(21)39(26(19)41)14-20-16(4)22(42-5)15(3)12-35-20/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39);8-11,17,34H,4-7,12-13H2,1-3H3,(H2,33,36,37);10-13,34H,6-9,14H2,1-5H3,(H,33,40)(H2,32,36,37)/b19-12-;19-9-;19-11-.

What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 1803.31 g/mol, XLogP of 12.15, 25 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 159567714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).