[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone

C29H37N7O — CID 139473858

IUPAC[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@@H](C)C2)c(C)c1NC1CCN(c2cnccn2)CC1
InChIInChI=1S/C29H37N7O/c1-20-17-21(2)28(33-24-8-13-34(14-9-24)26-18-30-11-12-32-26)23(4)27(20)29(37)35-15-16-36(22(3)19-35)25-7-5-6-10-31-25/h5-7,10-12,17-18,22,24,33H,8-9,13-16,19H2,1-4H3/t22-/m0/s1
InChIKeyGKCPEIQUWQTVHR-QFIPXVFZSA-N
MW499.66 g/mol
LogP4.23
Rot. Bonds5

About [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone

[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone (PubChem CID 139473858) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone
PubChem CID139473858
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@@H](C)C2)c(C)c1NC1CCN(c2cnccn2)CC1
InChIInChI=1S/C29H37N7O/c1-20-17-21(2)28(33-24-8-13-34(14-9-24)26-18-30-11-12-32-26)23(4)27(20)29(37)35-15-16-36(22(3)19-35)25-7-5-6-10-31-25/h5-7,10-12,17-18,22,24,33H,8-9,13-16,19H2,1-4H3/t22-/m0/s1
InChIKeyGKCPEIQUWQTVHR-QFIPXVFZSA-N
XLogP4.23
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone with MolForge

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Related Compounds

[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]phenyl]methanone;[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]phenyl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 157053722
1-pyridazin-3-yl-N-[2,4,6-trimethyl-3-[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]phenyl]piperidin-4-amine
CID 139473866
2,4,6-trimethyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxylic acid
CID 134499996
(4-methylcyclohexyl)-[(3R)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 71682644
[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
CID 161031497
[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 139473848
(3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile
CID 142349600
N-phenyl-1-pyrazin-2-ylpyrrolidin-3-amine
CID 133301489
[(3S)-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
CID 154975638
N-[5-(3-methyl-4-pyrazin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]acetamide
CID 166270134
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 55710621
(2,3-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023215

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone?
The IUPAC name of [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone (CID 139473858) is [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone.
What is the SMILES notation for [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone?
The canonical SMILES for [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone is Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@@H](C)C2)c(C)c1NC1CCN(c2cnccn2)CC1.
What is the InChIKey of [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone?
The InChIKey is GKCPEIQUWQTVHR-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N7O/c1-20-17-21(2)28(33-24-8-13-34(14-9-24)26-18-30-11-12-32-26)23(4)27(20)29(37)35-15-16-36(22(3)19-35)25-7-5-6-10-31-25/h5-7,10-12,17-18,22,24,33H,8-9,13-16,19H2,1-4H3/t22-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone?
[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone has a molecular weight of 499.66 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone is sourced from PubChem (CID 139473858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).