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

C26H29N7O2 — CID 139408499

IUPAC1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCN(CCOc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1
InChIInChI=1S/C26H29N7O2/c1-31-12-14-32(15-13-31)16-17-35-20-8-6-19(7-9-20)29-26-28-11-10-24(30-26)33-18-22(25(27)34)21-4-2-3-5-23(21)33/h2-11,18H,12-17H2,1H3,(H2,27,34)(H,28,29,30)
InChIKeySLGOCBAWVGWFQO-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.89
Rot. Bonds8

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

1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408499) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408499
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCN(CCOc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1
InChIInChI=1S/C26H29N7O2/c1-31-12-14-32(15-13-31)16-17-35-20-8-6-19(7-9-20)29-26-28-11-10-24(30-26)33-18-22(25(27)34)21-4-2-3-5-23(21)33/h2-11,18H,12-17H2,1H3,(H2,27,34)(H,28,29,30)
InChIKeySLGOCBAWVGWFQO-UHFFFAOYSA-N
XLogP2.89
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-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
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
N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine
CID 142745754
2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indole-7-carboxamide
CID 22014900
methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
CID 24959893
(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanamide
CID 119903586
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-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408499) is 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide is CN1CCN(CCOc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is SLGOCBAWVGWFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-31-12-14-32(15-13-31)16-17-35-20-8-6-19(7-9-20)29-26-28-11-10-24(30-26)33-18-22(25(27)34)21-4-2-3-5-23(21)33/h2-11,18H,12-17H2,1H3,(H2,27,34)(H,28,29,30).
What are the key properties of 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).