2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide

C36H34N6O2 — CID 170789297

IUPAC2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide
SMILESCCC(C)c1cc(Nc2cnc(-c3ccccc3)n(CC(=O)Nc3cc4cnccc4[nH]3)c2=O)ccc1-c1ccccc1C
InChIInChI=1S/C36H34N6O2/c1-4-23(2)30-19-27(14-15-29(30)28-13-9-8-10-24(28)3)39-32-21-38-35(25-11-6-5-7-12-25)42(36(32)44)22-34(43)41-33-18-26-20-37-17-16-31(26)40-33/h5-21,23,39-40H,4,22H2,1-3H3,(H,41,43)
InChIKeyKPENFQZNCUIKAF-UHFFFAOYSA-N
MW582.71 g/mol
LogP7.66
Rot. Bonds9

About 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide

2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide (PubChem CID 170789297) has the molecular formula C36H34N6O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide
PubChem CID170789297
Molecular FormulaC36H34N6O2
Molecular Weight582.71 g/mol
Exact Mass582.27
IUPAC Name2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide
SMILESCCC(C)c1cc(Nc2cnc(-c3ccccc3)n(CC(=O)Nc3cc4cnccc4[nH]3)c2=O)ccc1-c1ccccc1C
InChIInChI=1S/C36H34N6O2/c1-4-23(2)30-19-27(14-15-29(30)28-13-9-8-10-24(28)3)39-32-21-38-35(25-11-6-5-7-12-25)42(36(32)44)22-34(43)41-33-18-26-20-37-17-16-31(26)40-33/h5-21,23,39-40H,4,22H2,1-3H3,(H,41,43)
InChIKeyKPENFQZNCUIKAF-UHFFFAOYSA-N
XLogP7.66
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide with MolForge

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Related Compounds

3-(2-oxopropyl)-2-phenyl-5-(3-phenylanilino)pyrimidin-4-one
CID 170789543
2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide
CID 175993561
5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one
CID 170789355
N-[2-[(2S)-butan-2-yl]phenyl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7350235
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
2-[6-(2-methylphenyl)-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 162125401
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
N-(4-butan-2-ylphenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 16508624
2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993486
2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993512
N-butan-2-yl-2-(6-methyl-4-oxo-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110430021

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide?
The IUPAC name of 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide (CID 170789297) is 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide.
What is the SMILES notation for 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide?
The canonical SMILES for 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide is CCC(C)c1cc(Nc2cnc(-c3ccccc3)n(CC(=O)Nc3cc4cnccc4[nH]3)c2=O)ccc1-c1ccccc1C.
What is the InChIKey of 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide?
The InChIKey is KPENFQZNCUIKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O2/c1-4-23(2)30-19-27(14-15-29(30)28-13-9-8-10-24(28)3)39-32-21-38-35(25-11-6-5-7-12-25)42(36(32)44)22-34(43)41-33-18-26-20-37-17-16-31(26)40-33/h5-21,23,39-40H,4,22H2,1-3H3,(H,41,43).
What are the key properties of 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide?
2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide has a molecular weight of 582.71 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-butan-2-yl-4-(2-methylphenyl)anilino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-yl)acetamide is sourced from PubChem (CID 170789297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).