1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

C25H27N7O2 — CID 139408176

IUPAC1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H27N7O2/c1-30-11-13-31(14-12-30)21-8-7-17(15-22(21)34-2)28-25-27-10-9-23(29-25)32-16-19(24(26)33)18-5-3-4-6-20(18)32/h3-10,15-16H,11-14H2,1-2H3,(H2,26,33)(H,27,28,29)
InChIKeyCNQGULUJNWFNGF-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.02
Rot. Bonds6

About 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408176) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408176
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H27N7O2/c1-30-11-13-31(14-12-30)21-8-7-17(15-22(21)34-2)28-25-27-10-9-23(29-25)32-16-19(24(26)33)18-5-3-4-6-20(18)32/h3-10,15-16H,11-14H2,1-2H3,(H2,26,33)(H,27,28,29)
InChIKeyCNQGULUJNWFNGF-UHFFFAOYSA-N
XLogP3.02
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408270
1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408499
1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408146
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
1-[2-[4-[2-(dimethylamino)ethylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408436
N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide
CID 139394039
1-[2-[4-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[2-bromo-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[3-(dimethylamino)propyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 159875340
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
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
1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide
CID 139408510

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408176) is 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is COc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is CNQGULUJNWFNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-30-11-13-31(14-12-30)21-8-7-17(15-22(21)34-2)28-25-27-10-9-23(29-25)32-16-19(24(26)33)18-5-3-4-6-20(18)32/h3-10,15-16H,11-14H2,1-2H3,(H2,26,33)(H,27,28,29).
What are the key properties of 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).