4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C33H33ClFN6O4P — CID 140793116

About 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 140793116) has the molecular formula C33H33ClFN6O4P and a molecular weight of 663.09 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 140793116
• Molecular Formula: C33H33ClFN6O4P
• Molecular Weight: 663.09 g/mol
• Exact Mass: 662.20
• IUPAC Name: 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCOP(=O)(CCc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cc1)OCC
• InChI: InChI=1S/C33H33ClFN6O4P/c1-4-44-46(43,45-5-2)17-16-20-10-12-22(13-11-20)33(3)27-29(36)37-31(38-30(27)39-32(33)42)28-24-15-14-23(34)18-26(24)41(40-28)19-21-8-6-7-9-25(21)35/h6-15,18H,4-5,16-17,19H2,1-3H3,(H3,36,37,38,39,42)
• InChIKey: STDVPXRXIZMATN-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.09
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 140793116) is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCOP(=O)(CCc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cc1)OCC.

What is the InChIKey of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is STDVPXRXIZMATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN6O4P/c1-4-44-46(43,45-5-2)17-16-20-10-12-22(13-11-20)33(3)27-29(36)37-31(38-30(27)39-32(33)42)28-24-15-14-23(34)18-26(24)41(40-28)19-21-8-6-7-9-25(21)35/h6-15,18H,4-5,16-17,19H2,1-3H3,(H3,36,37,38,39,42).

What are the key properties of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 663.09 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-[4-(2-diethoxyphosphorylethyl)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 140793116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).