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

C22H20ClF3N6O3 — CID 88942794

About (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-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-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 88942794) has the molecular formula C22H20ClF3N6O3 and a molecular weight of 508.89 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-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-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 88942794
• Molecular Formula: C22H20ClF3N6O3
• Molecular Weight: 508.89 g/mol
• Exact Mass: 508.12
• IUPAC Name: (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(O)C(F)(F)F)[nH]3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C22H20ClF3N6O3/c1-9-7-28-14(10(2)16(9)35-3)8-32-19-15(18(23)30-21(27)31-19)12(20(32)34)6-11-4-5-13(29-11)17(33)22(24,25)26/h4-7,17,29,33H,8H2,1-3H3,(H2,27,30,31)/b12-6-
• InChIKey: NOTQQNWMGTYDGG-SDQBBNPISA-N
• XLogP: 3.74
• TPSA: 130.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.89
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-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-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 88942794) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-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-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-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-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(O)C(F)(F)F)[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-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is NOTQQNWMGTYDGG-SDQBBNPISA-N. The full InChI is InChI=1S/C22H20ClF3N6O3/c1-9-7-28-14(10(2)16(9)35-3)8-32-19-15(18(23)30-21(27)31-19)12(20(32)34)6-11-4-5-13(29-11)17(33)22(24,25)26/h4-7,17,29,33H,8H2,1-3H3,(H2,27,30,31)/b12-6-.

What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-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-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 508.89 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 88942794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).