1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide

C28H33N7O2 — CID 139408510

IUPAC1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(C)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN1CCCC1
InChIInChI=1S/C28H33N7O2/c1-19-17-30-28(32-27(19)35-18-22(26(29)36)21-8-4-5-9-23(21)35)31-20-10-11-24(25(16-20)37-3)33(2)14-15-34-12-6-7-13-34/h4-5,8-11,16-18H,6-7,12-15H2,1-3H3,(H2,29,36)(H,30,31,32)
InChIKeyQSISAMAPNYZPNS-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.11
Rot. Bonds9

About 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide

1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408510) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408510
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(C)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN1CCCC1
InChIInChI=1S/C28H33N7O2/c1-19-17-30-28(32-27(19)35-18-22(26(29)36)21-8-4-5-9-23(21)35)31-20-10-11-24(25(16-20)37-3)33(2)14-15-34-12-6-7-13-34/h4-5,8-11,16-18H,6-7,12-15H2,1-3H3,(H2,29,36)(H,30,31,32)
InChIKeyQSISAMAPNYZPNS-UHFFFAOYSA-N
XLogP4.11
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.11
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-[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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide
CID 139408348
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide
CID 161028650
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
CID 130206089
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
1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408201
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide (CID 139408510) is 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide is COc1cc(Nc2ncc(C)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN1CCCC1.
What is the InChIKey of 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is QSISAMAPNYZPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-19-17-30-28(32-27(19)35-18-22(26(29)36)21-8-4-5-9-23(21)35)31-20-10-11-24(25(16-20)37-3)33(2)14-15-34-12-6-7-13-34/h4-5,8-11,16-18H,6-7,12-15H2,1-3H3,(H2,29,36)(H,30,31,32).
What are the key properties of 1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide?
1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 4.11, 9 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-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).