6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine

C34H31FN6O2 — CID 170782370

About 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine

6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 170782370) has the molecular formula C34H31FN6O2 and a molecular weight of 574.66 g/mol. Its IUPAC name is 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 170782370
• Molecular Formula: C34H31FN6O2
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.25
• IUPAC Name: 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c(C)c(-c4ncc(N)cc4C)n(-c4ccc(OCc5ccccc5)cc4F)c23)cc1
• InChI: InChI=1S/C34H31FN6O2/c1-21-15-25(36)18-37-30(21)32-22(2)31-33(34(40-20-39-31)38-17-23-9-11-26(42-3)12-10-23)41(32)29-14-13-27(16-28(29)35)43-19-24-7-5-4-6-8-24/h4-16,18,20H,17,19,36H2,1-3H3,(H,38,39,40)
• InChIKey: OXKDCMFHVFMUQQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 170782370) is 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c(C)c(-c4ncc(N)cc4C)n(-c4ccc(OCc5ccccc5)cc4F)c23)cc1.

What is the InChIKey of 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is OXKDCMFHVFMUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O2/c1-21-15-25(36)18-37-30(21)32-22(2)31-33(34(40-20-39-31)38-17-23-9-11-26(42-3)12-10-23)41(32)29-14-13-27(16-28(29)35)43-19-24-7-5-4-6-8-24/h4-16,18,20H,17,19,36H2,1-3H3,(H,38,39,40).

What are the key properties of 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?

6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 574.66 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-amino-3-methyl-2-pyridinyl)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170782370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).