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

C28H20ClFN10O — CID 139537906

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

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 139537906) has the molecular formula C28H20ClFN10O and a molecular weight of 566.99 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-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-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 139537906
• Molecular Formula: C28H20ClFN10O
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.15
• IUPAC Name: 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2cccc(-c3nn[nH]n3)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C28H20ClFN10O/c1-28(16-7-4-6-14(11-16)24-35-38-39-36-24)21-23(31)32-26(33-25(21)34-27(28)41)22-18-10-9-17(29)12-20(18)40(37-22)13-15-5-2-3-8-19(15)30/h2-12H,13H2,1H3,(H,35,36,38,39)(H3,31,32,33,34,41)
• InChIKey: KZAUJCRAYYYKNE-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 153.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-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-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 139537906) is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-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-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-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-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2cccc(-c3nn[nH]n3)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.

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

The InChIKey is KZAUJCRAYYYKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN10O/c1-28(16-7-4-6-14(11-16)24-35-38-39-36-24)21-23(31)32-26(33-25(21)34-27(28)41)22-18-10-9-17(29)12-20(18)40(37-22)13-15-5-2-3-8-19(15)30/h2-12H,13H2,1H3,(H,35,36,38,39)(H3,31,32,33,34,41).

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

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 566.99 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 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-methyl-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 139537906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).