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

C29H23ClFN11O — CID 129243305

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

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129243305) has the molecular formula C29H23ClFN11O and a molecular weight of 596.03 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-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-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 129243305
• Molecular Formula: C29H23ClFN11O
• Molecular Weight: 596.03 g/mol
• Exact Mass: 595.18
• IUPAC Name: 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccc(CCc3nn[nH]n3)cn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C29H23ClFN11O/c1-29(21-10-6-15(13-33-21)7-11-22-37-40-41-38-22)23-25(32)34-27(35-26(23)36-28(29)43)24-18-9-8-17(30)12-20(18)42(39-24)14-16-4-2-3-5-19(16)31/h2-6,8-10,12-13H,7,11,14H2,1H3,(H,37,38,40,41)(H3,32,34,35,36,43)
• InChIKey: YBWLMZOIIGAAKJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 166.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.03
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-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-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129243305) is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-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-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-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-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(CCc3nn[nH]n3)cn2)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-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is YBWLMZOIIGAAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN11O/c1-29(21-10-6-15(13-33-21)7-11-22-37-40-41-38-22)23-25(32)34-27(35-26(23)36-28(29)43)24-18-9-8-17(30)12-20(18)42(39-24)14-16-4-2-3-5-19(16)31/h2-6,8-10,12-13H,7,11,14H2,1H3,(H,37,38,40,41)(H3,32,34,35,36,43).

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

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 596.03 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129243305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).