5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide

C32H38BrN7O2 — CID 46917860

IUPAC5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)n(C)c1
InChIInChI=1S/C32H38BrN7O2/c1-6-21-9-8-10-22(7-2)29(21)36-31(41)23-17-27(39(4)20-23)30-25(33)19-34-32(37-30)35-26-12-11-24(18-28(26)42-5)40-15-13-38(3)14-16-40/h8-12,17-20H,6-7,13-16H2,1-5H3,(H,36,41)(H,34,35,37)
InChIKeyABTJYEKDBXLMNU-UHFFFAOYSA-N
MW632.61 g/mol
LogP6.13
Rot. Bonds9

About 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide

5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide (PubChem CID 46917860) has the molecular formula C32H38BrN7O2 and a molecular weight of 632.61 g/mol. Its IUPAC name is 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
PubChem CID46917860
Molecular FormulaC32H38BrN7O2
Molecular Weight632.61 g/mol
Exact Mass631.23
IUPAC Name5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)n(C)c1
InChIInChI=1S/C32H38BrN7O2/c1-6-21-9-8-10-22(7-2)29(21)36-31(41)23-17-27(39(4)20-23)30-25(33)19-34-32(37-30)35-26-12-11-24(18-28(26)42-5)40-15-13-38(3)14-16-40/h8-12,17-20H,6-7,13-16H2,1-5H3,(H,36,41)(H,34,35,37)
InChIKeyABTJYEKDBXLMNU-UHFFFAOYSA-N
XLogP6.13
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
CID 118353066
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
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)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
CID 160822913
[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
N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917717
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
N-(2-bromo-6-methylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126740039
8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 66713863
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 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) is 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)n(C)c1.
What is the InChIKey of 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
The InChIKey is ABTJYEKDBXLMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN7O2/c1-6-21-9-8-10-22(7-2)29(21)36-31(41)23-17-27(39(4)20-23)30-25(33)19-34-32(37-30)35-26-12-11-24(18-28(26)42-5)40-15-13-38(3)14-16-40/h8-12,17-20H,6-7,13-16H2,1-5H3,(H,36,41)(H,34,35,37).
What are the key properties of 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 632.61 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 46917860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).