1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide

C27H29N7O2 — CID 139408146

IUPAC1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESC=CC(O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1
InChIInChI=1S/C27H29N7O2/c1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34/h3-11,16-17,25,35H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31)
InChIKeyOFLGWDFHUNAXDF-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.20
Rot. Bonds7

About 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide

1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408146) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408146
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESC=CC(O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1
InChIInChI=1S/C27H29N7O2/c1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34/h3-11,16-17,25,35H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31)
InChIKeyOFLGWDFHUNAXDF-UHFFFAOYSA-N
XLogP3.20
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408270
1-[2-[4-[2-(dimethylamino)ethylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408436
1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408499
N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide
CID 139394039
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 159629251
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide
CID 151984631
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408146) is 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide is C=CC(O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.
What is the InChIKey of 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is OFLGWDFHUNAXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34/h3-11,16-17,25,35H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31).
What are the key properties of 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).