(5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C99H100Cl4F3N27O10 — CID 161250467

About (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161250467) has the molecular formula C99H100Cl4F3N27O10 and a molecular weight of 2026.87 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 161250467
• Molecular Formula: C99H100Cl4F3N27O10
• Molecular Weight: 2026.87 g/mol
• Exact Mass: 2023.69
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C#CCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C#CCCNC(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C#CCCO)c[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(F)(F)F)[nH]n3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C28H30ClN7O3.C27H30ClN7O2.C24H23ClN6O3.C20H17ClF3N7O2/c1-17-14-32-22(18(2)24(17)38-3)16-36-26-23(25(29)33-28(30)34-26)21(27(36)37)13-20-12-19(15-31-20)6-4-5-7-35-8-10-39-11-9-35;1-15(2)30-9-7-6-8-18-10-19(31-13-18)11-20-22-24(28)33-27(29)34-25(22)35(26(20)36)14-21-17(4)23(37-5)16(3)12-32-21;1-13-10-28-18(14(2)20(13)34-3)12-31-22-19(21(25)29-24(26)30-22)17(23(31)33)9-16-8-15(11-27-16)6-4-5-7-32;1-8-6-26-12(9(2)15(8)33-3)7-31-17-14(16(21)27-19(25)28-17)11(18(31)32)4-10-5-13(30-29-10)20(22,23)24/h12-15,31H,5,7-11,16H2,1-3H3,(H2,30,33,34);10-13,15,30-31H,7,9,14H2,1-5H3,(H2,29,33,34);8-11,27,32H,5,7,12H2,1-3H3,(H2,26,29,30);4-6H,7H2,1-3H3,(H,29,30)(H2,25,27,28)/b21-13-;20-11-;17-9-;11-4-
• InChIKey: VBEWBUOKHVCLGW-CPGPEXHZSA-N
• XLogP: 13.55
• TPSA: 497.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2026.87
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 161250467) is (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C#CCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C#CCCNC(C)C)c[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C#CCCO)c[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(F)(F)F)[nH]n3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is VBEWBUOKHVCLGW-CPGPEXHZSA-N. The full InChI is InChI=1S/C28H30ClN7O3.C27H30ClN7O2.C24H23ClN6O3.C20H17ClF3N7O2/c1-17-14-32-22(18(2)24(17)38-3)16-36-26-23(25(29)33-28(30)34-26)21(27(36)37)13-20-12-19(15-31-20)6-4-5-7-35-8-10-39-11-9-35;1-15(2)30-9-7-6-8-18-10-19(31-13-18)11-20-22-24(28)33-27(29)34-25(22)35(26(20)36)14-21-17(4)23(37-5)16(3)12-32-21;1-13-10-28-18(14(2)20(13)34-3)12-31-22-19(21(25)29-24(26)30-22)17(23(31)33)9-16-8-15(11-27-16)6-4-5-7-32;1-8-6-26-12(9(2)15(8)33-3)7-31-17-14(16(21)27-19(25)28-17)11(18(31)32)4-10-5-13(30-29-10)20(22,23)24/h12-15,31H,5,7-11,16H2,1-3H3,(H2,30,33,34);10-13,15,30-31H,7,9,14H2,1-5H3,(H2,29,33,34);8-11,27,32H,5,7,12H2,1-3H3,(H2,26,29,30);4-6H,7H2,1-3H3,(H,29,30)(H2,25,27,28)/b21-13-;20-11-;17-9-;11-4-.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2026.87 g/mol, XLogP of 13.55, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[4-(4-hydroxybut-1-ynyl)-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(4-morpholin-4-ylbut-1-ynyl)-1H-pyrrol-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-[[4-[4-(propan-2-ylamino)but-1-ynyl]-1H-pyrrol-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-(trifluoromethyl)-1H-pyrazol-3-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161250467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).