3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide

C34H38N6O2 — CID 69245696

IUPAC3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cnc2ccc(NCCCN3CCCCC3)cc2c1=O
InChIInChI=1S/C34H38N6O2/c1-24-11-12-28(38-32(41)25-9-7-10-26(19-25)34(2,3)22-35)21-31(24)40-23-37-30-14-13-27(20-29(30)33(40)42)36-15-8-18-39-16-5-4-6-17-39/h7,9-14,19-21,23,36H,4-6,8,15-18H2,1-3H3,(H,38,41)
InChIKeySXJRCZWWCAEKOQ-UHFFFAOYSA-N
MW562.72 g/mol
LogP6.04
Rot. Bonds9

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide (PubChem CID 69245696) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide
PubChem CID69245696
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cnc2ccc(NCCCN3CCCCC3)cc2c1=O
InChIInChI=1S/C34H38N6O2/c1-24-11-12-28(38-32(41)25-9-7-10-26(19-25)34(2,3)22-35)21-31(24)40-23-37-30-14-13-27(20-29(30)33(40)42)36-15-8-18-39-16-5-4-6-17-39/h7,9-14,19-21,23,36H,4-6,8,15-18H2,1-3H3,(H,38,41)
InChIKeySXJRCZWWCAEKOQ-UHFFFAOYSA-N
XLogP6.04
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 70687994
3,5-difluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 22238193
N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide
CID 69228839
3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
CID 11598660
N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11563019
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688758
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide
CID 25132815
3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide
CID 69355201
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide (CID 69245696) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cnc2ccc(NCCCN3CCCCC3)cc2c1=O.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide?
The InChIKey is SXJRCZWWCAEKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-24-11-12-28(38-32(41)25-9-7-10-26(19-25)34(2,3)22-35)21-31(24)40-23-37-30-14-13-27(20-29(30)33(40)42)36-15-8-18-39-16-5-4-6-17-39/h7,9-14,19-21,23,36H,4-6,8,15-18H2,1-3H3,(H,38,41).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide has a molecular weight of 562.72 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 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-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide is sourced from PubChem (CID 69245696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).