(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C21H18ClF3N6O2 — CID 58278530

About (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278530) has the molecular formula C21H18ClF3N6O2 and a molecular weight of 478.86 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58278530
• Molecular Formula: C21H18ClF3N6O2
• Molecular Weight: 478.86 g/mol
• Exact Mass: 478.11
• IUPAC Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(F)(F)F)c[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C21H18ClF3N6O2/c1-9-6-28-14(10(2)16(9)33-3)8-31-18-15(17(22)29-20(26)30-18)13(19(31)32)5-12-4-11(7-27-12)21(23,24)25/h4-7,27H,8H2,1-3H3,(H2,26,29,30)/b13-5-
• InChIKey: GVMDDLUKYQOKDF-ACAGNQJTSA-N
• XLogP: 4.17
• TPSA: 110.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.86
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278530) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(F)(F)F)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-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is GVMDDLUKYQOKDF-ACAGNQJTSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2/c1-9-6-28-14(10(2)16(9)33-3)8-31-18-15(17(22)29-20(26)30-18)13(19(31)32)5-12-4-11(7-27-12)21(23,24)25/h4-7,27H,8H2,1-3H3,(H2,26,29,30)/b13-5-.

What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 478.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).