6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile

C29H33ClN6O — CID 158678717

IUPAC6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
SMILESCCN1CCN(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CC5)n3)cc2Cl)CC1
InChIInChI=1S/C29H33ClN6O/c1-5-35-10-12-36(13-11-35)26-17-27(37-4)25(16-23(26)30)34-28-32-9-7-24(33-28)19-14-20(18-31)21-6-8-29(2,3)22(21)15-19/h7,9,14-17H,5-6,8,10-13H2,1-4H3,(H,32,33,34)
InChIKeyLTPLZYBUIHMRJX-UHFFFAOYSA-N
MW517.08 g/mol
LogP5.79
Rot. Bonds6

About 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile

6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile (PubChem CID 158678717) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
PubChem CID158678717
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC Name6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
SMILESCCN1CCN(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CC5)n3)cc2Cl)CC1
InChIInChI=1S/C29H33ClN6O/c1-5-35-10-12-36(13-11-35)26-17-27(37-4)25(16-23(26)30)34-28-32-9-7-24(33-28)19-14-20(18-31)21-6-8-29(2,3)22(21)15-19/h7,9,14-17H,5-6,8,10-13H2,1-4H3,(H,32,33,34)
InChIKeyLTPLZYBUIHMRJX-UHFFFAOYSA-N
XLogP5.79
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.08
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158844139
5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130271107
methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
CID 157441697
2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile
CID 161158595
tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130270601
CID 156662281
CID 156662281
[3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 159682411
5-[2-[5-chloro-2-methoxy-4-(methoxymethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130270693
[3-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157231861
CID 156662347
CID 156662347
tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 130270958
1-[2-chloro-4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-5-methoxyphenyl]pyrrolidin-3-ol
CID 137400503

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
The IUPAC name of 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile (CID 158678717) is 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile.
What is the SMILES notation for 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
The canonical SMILES for 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile is CCN1CCN(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CC5)n3)cc2Cl)CC1.
What is the InChIKey of 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
The InChIKey is LTPLZYBUIHMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-5-35-10-12-36(13-11-35)26-17-27(37-4)25(16-23(26)30)34-28-32-9-7-24(33-28)19-14-20(18-31)21-6-8-29(2,3)22(21)15-19/h7,9,14-17H,5-6,8,10-13H2,1-4H3,(H,32,33,34).
What are the key properties of 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile?
6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile has a molecular weight of 517.08 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 158678717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).