2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one

C37H41N7O3 — CID 56929524

IUPAC2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N1Cc2cc(N3CCCCC3)ccc2C1=O
InChIInChI=1S/C37H41N7O3/c1-24-29(9-8-10-32(24)44-22-26-21-28(15-16-30(26)35(44)45)43-17-6-5-7-18-43)31-23-42(4)37(47)34(39-31)38-27-13-11-25(12-14-27)33-36(46)41(3)20-19-40(33)2/h8-16,21,23,33H,5-7,17-20,22H2,1-4H3,(H,38,39)
InChIKeyWEFTURAGZNOUML-UHFFFAOYSA-N
MW631.78 g/mol
LogP5.09
Rot. Bonds6

About 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one

2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one (PubChem CID 56929524) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one
PubChem CID56929524
Molecular FormulaC37H41N7O3
Molecular Weight631.78 g/mol
Exact Mass631.33
IUPAC Name2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N1Cc2cc(N3CCCCC3)ccc2C1=O
InChIInChI=1S/C37H41N7O3/c1-24-29(9-8-10-32(24)44-22-26-21-28(15-16-30(26)35(44)45)43-17-6-5-7-18-43)31-23-42(4)37(47)34(39-31)38-27-13-11-25(12-14-27)33-36(46)41(3)20-19-40(33)2/h8-16,21,23,33H,5-7,17-20,22H2,1-4H3,(H,38,39)
InChIKeyWEFTURAGZNOUML-UHFFFAOYSA-N
XLogP5.09
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one with MolForge

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Related Compounds

Cgi1746
CID 24857323
Gdc 0834
CID 25234918
4-(1,1-Dimethylethyl)-N-[3-[6-[[4-[[4-[6-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]amino]acetyl]amino]hexyl]-1-piperazinyl]carbonyl]phenyl]amino]-4,5-dihydro-4-methyl-5-oxo-2-pyrazinyl]-2-methylphenyl]benzamide
CID 138059681
N-[3-[6-[4-(1,4-dimethyl-6-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 166625807
4-(dimethylamino)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851680
N-[3-(6-{4-[(2S)-1,4-Dimethyl-3-oxopiperazin-2-yl]anilino}-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234917
GDC-0834 Racemate
CID 25235170
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25235172
4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
CID 58728932
N-cyclopropyl-4-methyl-3-[2-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazin-1-yl]benzamide
CID 66689818
4-cyclopropyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895259
4-methyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 118728341

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one?
The IUPAC name of 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one (CID 56929524) is 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one is Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N1Cc2cc(N3CCCCC3)ccc2C1=O.
What is the InChIKey of 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one?
The InChIKey is WEFTURAGZNOUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-24-29(9-8-10-32(24)44-22-26-21-28(15-16-30(26)35(44)45)43-17-6-5-7-18-43)31-23-42(4)37(47)34(39-31)38-27-13-11-25(12-14-27)33-36(46)41(3)20-19-40(33)2/h8-16,21,23,33H,5-7,17-20,22H2,1-4H3,(H,38,39).
What are the key properties of 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one?
2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one has a molecular weight of 631.78 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-piperidin-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 56929524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).