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

C32H38BrN7O2 — CID 46917930

IUPACN-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1
InChIInChI=1S/C32H38BrN7O2/c1-6-21-16-24(33)17-22(7-2)30(21)37-31(41)23-18-28(39(4)20-23)26-10-11-34-32(35-26)36-27-9-8-25(19-29(27)42-5)40-14-12-38(3)13-15-40/h8-11,16-20H,6-7,12-15H2,1-5H3,(H,37,41)(H,34,35,36)
InChIKeyOLBIQQQLSZKBAL-UHFFFAOYSA-N
MW632.61 g/mol
LogP6.13
Rot. Bonds9

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

N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (PubChem CID 46917930) has the molecular formula C32H38BrN7O2 and a molecular weight of 632.61 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
PubChem CID46917930
Molecular FormulaC32H38BrN7O2
Molecular Weight632.61 g/mol
Exact Mass631.23
IUPAC NameN-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1
InChIInChI=1S/C32H38BrN7O2/c1-6-21-16-24(33)17-22(7-2)30(21)37-31(41)23-18-28(39(4)20-23)26-10-11-34-32(35-26)36-27-9-8-25(19-29(27)42-5)40-14-12-38(3)13-15-40/h8-11,16-20H,6-7,12-15H2,1-5H3,(H,37,41)(H,34,35,36)
InChIKeyOLBIQQQLSZKBAL-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

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-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917568
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
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
[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-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917717
[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
5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688
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
CID 68747695
CID 68747695
4-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790854
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of 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) is N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is CCc1cc(Br)cc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1.
What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The InChIKey is OLBIQQQLSZKBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN7O2/c1-6-21-16-24(33)17-22(7-2)30(21)37-31(41)23-18-28(39(4)20-23)26-10-11-34-32(35-26)36-27-9-8-25(19-29(27)42-5)40-14-12-38(3)13-15-40/h8-11,16-20H,6-7,12-15H2,1-5H3,(H,37,41)(H,34,35,36).
What are the key properties of N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-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 N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 46917930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).