4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane

C38H48N8O3 — CID 163281053

IUPAC4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane
SMILESCC.COc1cc(N2CCCCC2)ccc1Nc1ncc(C(=O)N(C)c2ccccc2)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1
InChIInChI=1S/C36H42N8O3.C2H6/c1-42(2)20-12-17-33(45)38-26-13-11-14-27(23-26)39-34-30(35(46)43(3)28-15-7-5-8-16-28)25-37-36(41-34)40-31-19-18-29(24-32(31)47-4)44-21-9-6-10-22-44;1-2/h5,7-8,11-19,23-25H,6,9-10,20-22H2,1-4H3,(H,38,45)(H2,37,39,40,41);1-2H3/b17-12+;
InChIKeyBRHPRXCFMAIKJT-KCUXUEJTSA-N
MW664.86 g/mol
LogP7.32
Rot. Bonds12

About 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane

4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane (PubChem CID 163281053) has the molecular formula C38H48N8O3 and a molecular weight of 664.86 g/mol. Its IUPAC name is 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane.

Molecular Properties

Compound Name4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane
PubChem CID163281053
Molecular FormulaC38H48N8O3
Molecular Weight664.86 g/mol
Exact Mass664.38
IUPAC Name4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane
SMILESCC.COc1cc(N2CCCCC2)ccc1Nc1ncc(C(=O)N(C)c2ccccc2)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1
InChIInChI=1S/C36H42N8O3.C2H6/c1-42(2)20-12-17-33(45)38-26-13-11-14-27(23-26)39-34-30(35(46)43(3)28-15-7-5-8-16-28)25-37-36(41-34)40-31-19-18-29(24-32(31)47-4)44-21-9-6-10-22-44;1-2/h5,7-8,11-19,23-25H,6,9-10,20-22H2,1-4H3,(H,38,45)(H2,37,39,40,41);1-2H3/b17-12+;
InChIKeyBRHPRXCFMAIKJT-KCUXUEJTSA-N
XLogP7.32
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane with MolForge

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Related Compounds

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160944810
N-[3-[[2-[2-methoxy-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335811
N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide
CID 164785108
(E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 163280570
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
CID 145356547
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane?
The IUPAC name of 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane (CID 163281053) is 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane.
What is the SMILES notation for 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane?
The canonical SMILES for 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane is CC.COc1cc(N2CCCCC2)ccc1Nc1ncc(C(=O)N(C)c2ccccc2)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1.
What is the InChIKey of 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane?
The InChIKey is BRHPRXCFMAIKJT-KCUXUEJTSA-N. The full InChI is InChI=1S/C36H42N8O3.C2H6/c1-42(2)20-12-17-33(45)38-26-13-11-14-27(23-26)39-34-30(35(46)43(3)28-15-7-5-8-16-28)25-37-36(41-34)40-31-19-18-29(24-32(31)47-4)44-21-9-6-10-22-44;1-2/h5,7-8,11-19,23-25H,6,9-10,20-22H2,1-4H3,(H,38,45)(H2,37,39,40,41);1-2H3/b17-12+;.
What are the key properties of 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane?
4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane has a molecular weight of 664.86 g/mol, XLogP of 7.32, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane is sourced from PubChem (CID 163281053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).