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

C29H22ClFN10O — CID 129242945

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

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242945) has the molecular formula C29H22ClFN10O and a molecular weight of 581.02 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-ylmethyl)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-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 129242945
• Molecular Formula: C29H22ClFN10O
• Molecular Weight: 581.02 g/mol
• Exact Mass: 580.17
• IUPAC Name: 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccc(Cc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C29H22ClFN10O/c1-29(17-8-6-15(7-9-17)12-22-36-39-40-37-22)23-25(32)33-27(34-26(23)35-28(29)42)24-19-11-10-18(30)13-21(19)41(38-24)14-16-4-2-3-5-20(16)31/h2-11,13H,12,14H2,1H3,(H,36,37,39,40)(H3,32,33,34,35,42)
• InChIKey: GDOCSQJBSFNNCA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 153.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.02
LogP ≤ 5	4.28
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-[4-(2H-tetrazol-5-ylmethyl)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-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242945) is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-ylmethyl)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-[4-(2H-tetrazol-5-ylmethyl)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-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(Cc3nn[nH]n3)cc2)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-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is GDOCSQJBSFNNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN10O/c1-29(17-8-6-15(7-9-17)12-22-36-39-40-37-22)23-25(32)33-27(34-26(23)35-28(29)42)24-19-11-10-18(30)13-21(19)41(38-24)14-16-4-2-3-5-20(16)31/h2-11,13H,12,14H2,1H3,(H,36,37,39,40)(H3,32,33,34,35,42).

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

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 581.02 g/mol, XLogP of 4.28, 6 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-[4-(2H-tetrazol-5-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129242945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).