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

C29H25ClFN6O4P — CID 129242783

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

2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid (PubChem CID 129242783) has the molecular formula C29H25ClFN6O4P and a molecular weight of 606.98 g/mol. Its IUPAC name is 2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid
• PubChem CID: 129242783
• Molecular Formula: C29H25ClFN6O4P
• Molecular Weight: 606.98 g/mol
• Exact Mass: 606.13
• IUPAC Name: 2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid
• SMILES: CC1(c2ccc(CCP(=O)(O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C29H25ClFN6O4P/c1-29(18-8-6-16(7-9-18)12-13-42(39,40)41)23-25(32)33-27(34-26(23)35-28(29)38)24-20-11-10-19(30)14-22(20)37(36-24)15-17-4-2-3-5-21(17)31/h2-11,14H,12-13,15H2,1H3,(H2,39,40,41)(H3,32,33,34,35,38)
• InChIKey: RWILIYCHSAZFKF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 156.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.98
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid (CID 129242783) is 2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid.

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

The canonical SMILES for 2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid is CC1(c2ccc(CCP(=O)(O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.

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

The InChIKey is RWILIYCHSAZFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN6O4P/c1-29(18-8-6-16(7-9-18)12-13-42(39,40)41)23-25(32)33-27(34-26(23)35-28(29)38)24-20-11-10-19(30)14-22(20)37(36-24)15-17-4-2-3-5-21(17)31/h2-11,14H,12-13,15H2,1H3,(H2,39,40,41)(H3,32,33,34,35,38).

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

2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid has a molecular weight of 606.98 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethylphosphonic acid is sourced from PubChem (CID 129242783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).