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

C32H29FN8O2 — CID 170782466

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

6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 170782466) has the molecular formula C32H29FN8O2 and a molecular weight of 576.64 g/mol. Its IUPAC name is 6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 170782466
• Molecular Formula: C32H29FN8O2
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.24
• IUPAC Name: 6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c(C)c(-c4ncc(N)cc4C)n(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1
• InChI: InChI=1S/C32H29FN8O2/c1-18-13-22(34)16-36-27(18)29-20(3)28-30(31(39-17-38-28)37-15-21-5-8-24(42-4)9-6-21)41(29)23-7-10-26(25(33)14-23)43-32-35-12-11-19(2)40-32/h5-14,16-17H,15,34H2,1-4H3,(H,37,38,39)
• InChIKey: IJJNHPUZXZGCDW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 125.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 170782466) is 6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-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-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c(C)c(-c4ncc(N)cc4C)n(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1.

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

The InChIKey is IJJNHPUZXZGCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O2/c1-18-13-22(34)16-36-27(18)29-20(3)28-30(31(39-17-38-28)37-15-21-5-8-24(42-4)9-6-21)41(29)23-7-10-26(25(33)14-23)43-32-35-12-11-19(2)40-32/h5-14,16-17H,15,34H2,1-4H3,(H,37,38,39).

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

6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 576.64 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-amino-3-methyl-2-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-[(4-methoxyphenyl)methyl]-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170782466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).