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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(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
SMILESCOc1ccc(CNc2ncnc3c(C)c(-c4ncc(N)cc4C)n(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1
InChIInChI=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)
InChIKeyIJJNHPUZXZGCDW-UHFFFAOYSA-N
MW576.64 g/mol
LogP6.33
Rot. Bonds8

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 Name6-(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 CID170782466
Molecular FormulaC32H29FN8O2
Molecular Weight576.64 g/mol
Exact Mass576.24
IUPAC Name6-(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
SMILESCOc1ccc(CNc2ncnc3c(C)c(-c4ncc(N)cc4C)n(-c4ccc(Oc5nccc(C)n5)c(F)c4)c23)cc1
InChIInChI=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)
InChIKeyIJJNHPUZXZGCDW-UHFFFAOYSA-N
XLogP6.33
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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).

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