N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide

C25H34N6O2 — CID 155104897

IUPACN-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
SMILESC=CCN(C)CCC[C@H](NC(=O)c1ccc(-c2ncccn2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H34N6O2/c1-4-14-29(2)15-5-7-22(25(33)31-18-16-30(3)17-19-31)28-24(32)21-10-8-20(9-11-21)23-26-12-6-13-27-23/h4,6,8-13,22H,1,5,7,14-19H2,2-3H3,(H,28,32)/t22-/m0/s1
InChIKeyKHRPHFCIIMPYCP-QFIPXVFZSA-N
MW450.59 g/mol
LogP1.91
Rot. Bonds10

About N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide

N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide (PubChem CID 155104897) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
PubChem CID155104897
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
SMILESC=CCN(C)CCC[C@H](NC(=O)c1ccc(-c2ncccn2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H34N6O2/c1-4-14-29(2)15-5-7-22(25(33)31-18-16-30(3)17-19-31)28-24(32)21-10-8-20(9-11-21)23-26-12-6-13-27-23/h4,6,8-13,22H,1,5,7,14-19H2,2-3H3,(H,28,32)/t22-/m0/s1
InChIKeyKHRPHFCIIMPYCP-QFIPXVFZSA-N
XLogP1.91
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate
CID 170150281
N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460564
N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488184
N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 159328198
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
N-[(2S)-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-[4-(trideuteriomethyl)piperazin-1-yl]pentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488187
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
CID 145139195
5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
CID 135367028
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene
CID 145139018

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide (CID 155104897) is N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide is C=CCN(C)CCC[C@H](NC(=O)c1ccc(-c2ncccn2)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?
The InChIKey is KHRPHFCIIMPYCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-4-14-29(2)15-5-7-22(25(33)31-18-16-30(3)17-19-31)28-24(32)21-10-8-20(9-11-21)23-26-12-6-13-27-23/h4,6,8-13,22H,1,5,7,14-19H2,2-3H3,(H,28,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?
N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 450.59 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylpiperazin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 155104897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).