N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

C27H29N5O2 — CID 46917717

IUPACN-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccccc3OC)n2)n(C)c1
InChIInChI=1S/C27H29N5O2/c1-5-18-10-9-11-19(6-2)25(18)31-26(33)20-16-23(32(3)17-20)21-14-15-28-27(29-21)30-22-12-7-8-13-24(22)34-4/h7-17H,5-6H2,1-4H3,(H,31,33)(H,28,29,30)
InChIKeyATAUAFNZETWTGH-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.61
Rot. Bonds8

About N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (PubChem CID 46917717) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
PubChem CID46917717
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccccc3OC)n2)n(C)c1
InChIInChI=1S/C27H29N5O2/c1-5-18-10-9-11-19(6-2)25(18)31-26(33)20-16-23(32(3)17-20)21-14-15-28-27(29-21)30-22-12-7-8-13-24(22)34-4/h7-17H,5-6H2,1-4H3,(H,31,33)(H,28,29,30)
InChIKeyATAUAFNZETWTGH-UHFFFAOYSA-N
XLogP5.61
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917568
N-(2,6-diethylphenyl)-3-[2-(2-methoxyanilino)pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 66558169
N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917930
[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
CID 118353045
N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917928
5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
CID 46917860
2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917418
2-chloro-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylic acid
CID 68754107
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
2-(2-ethylanilino)-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109315540
N-(2-ethylphenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308577
2-(2-methoxyanilino)-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109313739

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (CID 46917717) is N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccccc3OC)n2)n(C)c1.
What is the InChIKey of N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The InChIKey is ATAUAFNZETWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-5-18-10-9-11-19(6-2)25(18)31-26(33)20-16-23(32(3)17-20)21-14-15-28-27(29-21)30-22-12-7-8-13-24(22)34-4/h7-17H,5-6H2,1-4H3,(H,31,33)(H,28,29,30).
What are the key properties of N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 46917717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).