3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide

C31H33N7O — CID 154688758

IUPAC3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C31H33N7O/c1-22-8-9-27(35-30(39)23-6-5-7-26(14-23)31(2,3)21-32)16-29(22)38-20-25(18-34-38)24-15-28(19-33-17-24)37-12-10-36(4)11-13-37/h5-9,14-20H,10-13H2,1-4H3,(H,35,39)
InChIKeyIKWLEVJLGOITKH-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.05
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide (PubChem CID 154688758) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
PubChem CID154688758
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C31H33N7O/c1-22-8-9-27(35-30(39)23-6-5-7-26(14-23)31(2,3)21-32)16-29(22)38-20-25(18-34-38)24-15-28(19-33-17-24)37-12-10-36(4)11-13-37/h5-9,14-20H,10-13H2,1-4H3,(H,35,39)
InChIKeyIKWLEVJLGOITKH-UHFFFAOYSA-N
XLogP5.05
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide
CID 154688692
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[4-(oxolan-3-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688829
3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide
CID 67356341
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[4-(1-methylpyrazol-4-yl)triazol-1-yl]benzamide
CID 58366978
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid
CID 164956140
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzamide
CID 68844911
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-[5-(methoxymethyl)-3-pyridinyl]-2-methylbenzamide
CID 68845465
3-tert-butyl-N-[4-methyl-3-[5-methyl-4-[[(methylideneamino)-[4-(4-methylpiperazin-1-yl)anilino]methylidene]amino]-6-oxo-2,3-dihydropyridin-1-yl]phenyl]benzamide
CID 123206271
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide (CID 154688758) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)cn1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide?
The InChIKey is IKWLEVJLGOITKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c1-22-8-9-27(35-30(39)23-6-5-7-26(14-23)31(2,3)21-32)16-29(22)38-20-25(18-34-38)24-15-28(19-33-17-24)37-12-10-36(4)11-13-37/h5-9,14-20H,10-13H2,1-4H3,(H,35,39).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide has a molecular weight of 519.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 154688758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).