N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

C29H36ClN7O — CID 129165949

IUPACN-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H36ClN7O/c1-20-27(21(2)38-34-20)23-9-10-26-25(18-23)28(31-19-22-7-5-8-24(30)17-22)33-29(32-26)37-15-13-36(14-16-37)12-6-11-35(3)4/h5,7-10,17-18H,6,11-16,19H2,1-4H3,(H,31,32,33)
InChIKeyUGCNWPZJWMBFAH-UHFFFAOYSA-N
MW534.11 g/mol
LogP5.24
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (PubChem CID 129165949) has the molecular formula C29H36ClN7O and a molecular weight of 534.11 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
PubChem CID129165949
Molecular FormulaC29H36ClN7O
Molecular Weight534.11 g/mol
Exact Mass533.27
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H36ClN7O/c1-20-27(21(2)38-34-20)23-9-10-26-25(18-23)28(31-19-22-7-5-8-24(30)17-22)33-29(32-26)37-15-13-36(14-16-37)12-6-11-35(3)4/h5,7-10,17-18H,6,11-16,19H2,1-4H3,(H,31,32,33)
InChIKeyUGCNWPZJWMBFAH-UHFFFAOYSA-N
XLogP5.24
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.11
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-(3,5-Dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]piperidine-4-carboxylic acid
CID 3235557
N-[4-[[[6-(3,5-dimethyl-4-isoxazolyl)-4-quinazolinyl]amino]methyl]phenyl]acetamide
CID 17757086
[4-[(3-Chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 129165693
N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165698
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 129165718
4-N-[(3-chlorophenyl)methyl]-2-N-[2-(dimethylamino)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-methylquinazoline-2,4-diamine
CID 129165729
N-[1-(3-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165750
N-[(2-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165757
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenylpiperidin-1-yl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 129165758
2-[4-[4-[(3-Chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperazin-1-yl]ethanol
CID 129165794
N-[(5-chloro-3-pyridinyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165795
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-fluorophenyl)methyl]quinazolin-4-amine
CID 129165803

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (CID 129165949) is N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is Cc1noc(C)c1-c1ccc2nc(N3CCN(CCCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The InChIKey is UGCNWPZJWMBFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O/c1-20-27(21(2)38-34-20)23-9-10-26-25(18-23)28(31-19-22-7-5-8-24(30)17-22)33-29(32-26)37-15-13-36(14-16-37)12-6-11-35(3)4/h5,7-10,17-18H,6,11-16,19H2,1-4H3,(H,31,32,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine has a molecular weight of 534.11 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 129165949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).