[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C29H34ClN7O2 — CID 129165693

IUPAC[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H34ClN7O2/c1-19-26(20(2)39-34-19)22-8-9-25-24(17-22)27(31-18-21-6-5-7-23(30)16-21)33-28(32-25)29(38)37-14-12-36(13-15-37)11-10-35(3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,31,32,33)
InChIKeyMTVZOLGJCRFKMK-UHFFFAOYSA-N
MW548.09 g/mol
LogP4.49
Rot. Bonds8

About [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 129165693) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID129165693
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Name[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H34ClN7O2/c1-19-26(20(2)39-34-19)22-8-9-25-24(17-22)27(31-18-21-6-5-7-23(30)16-21)33-28(32-25)29(38)37-14-12-36(13-15-37)11-10-35(3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,31,32,33)
InChIKeyMTVZOLGJCRFKMK-UHFFFAOYSA-N
XLogP4.49
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [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) is [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is Cc1noc(C)c1-c1ccc2nc(C(=O)N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is MTVZOLGJCRFKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-19-26(20(2)39-34-19)22-8-9-25-24(17-22)27(31-18-21-6-5-7-23(30)16-21)33-28(32-25)29(38)37-14-12-36(13-15-37)11-10-35(3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,31,32,33).
What are the key properties of [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 548.09 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129165693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).