N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

C31H34N6O2 — CID 140620780

IUPACN-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2ncnc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C31H34N6O2/c1-35(2)31(39)28(19-22-9-11-24(12-10-22)23-7-5-4-6-8-23)34-30(38)25-13-14-26-27(20-25)32-21-33-29(26)37-17-15-36(3)16-18-37/h4-14,20-21,28H,15-19H2,1-3H3,(H,34,38)/t28-/m0/s1
InChIKeyBQTLSFLIHOECHO-NDEPHWFRSA-N
MW522.65 g/mol
LogP3.48
Rot. Bonds7

About N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 140620780) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
PubChem CID140620780
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC NameN-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2ncnc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C31H34N6O2/c1-35(2)31(39)28(19-22-9-11-24(12-10-22)23-7-5-4-6-8-23)34-30(38)25-13-14-26-27(20-25)32-21-33-29(26)37-17-15-36(3)16-18-37/h4-14,20-21,28H,15-19H2,1-3H3,(H,34,38)/t28-/m0/s1
InChIKeyBQTLSFLIHOECHO-NDEPHWFRSA-N
XLogP3.48
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 140620750
N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 140620778
2-amino-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 173079915
methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
CID 59496565
4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid
CID 39820555
2-amino-N-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)oxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 59496616
3-chloro-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
CID 75390611
N-(1-phenylethyl)-4-piperidin-1-ylquinazoline-6-carboxamide
CID 71842432
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
N-butan-2-yl-4-pyrrolidin-1-ylquinazoline-6-carboxamide
CID 71842520
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 123994531
6-ethyl-4-(4-methylpiperazin-1-yl)quinazoline
CID 21002576

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The IUPAC name of N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 140620780) is N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The canonical SMILES for N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is CN1CCN(c2ncnc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N(C)C)ccc23)CC1.
What is the InChIKey of N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is BQTLSFLIHOECHO-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-35(2)31(39)28(19-22-9-11-24(12-10-22)23-7-5-4-6-8-23)34-30(38)25-13-14-26-27(20-25)32-21-33-29(26)37-17-15-36(3)16-18-37/h4-14,20-21,28H,15-19H2,1-3H3,(H,34,38)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 140620780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).