N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide

C24H25ClN6O2 — CID 146551270

IUPACN-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1C(=O)NCCN
InChIInChI=1S/C24H25ClN6O2/c1-2-22(32)31-11-10-30(14-21(31)24(33)27-9-8-26)23-18-12-19(25)17(13-20(18)28-15-29-23)16-6-4-3-5-7-16/h2-7,12-13,15,21H,1,8-11,14,26H2,(H,27,33)
InChIKeyNEWXGZMTKVNCRO-UHFFFAOYSA-N
MW464.96 g/mol
LogP2.23
Rot. Bonds6

About N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide

N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 146551270) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID146551270
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC NameN-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1C(=O)NCCN
InChIInChI=1S/C24H25ClN6O2/c1-2-22(32)31-11-10-30(14-21(31)24(33)27-9-8-26)23-18-12-19(25)17(13-20(18)28-15-29-23)16-6-4-3-5-7-16/h2-7,12-13,15,21H,1,8-11,14,26H2,(H,27,33)
InChIKeyNEWXGZMTKVNCRO-UHFFFAOYSA-N
XLogP2.23
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
CID 118010641
1-[4-[6-chloro-7-(2-chlorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123258293
1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 123349515
1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one
CID 123926288
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide
CID 146625084
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118010462
(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 157377652
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide (CID 146551270) is N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is NEWXGZMTKVNCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-2-22(32)31-11-10-30(14-21(31)24(33)27-9-8-26)23-18-12-19(25)17(13-20(18)28-15-29-23)16-6-4-3-5-7-16/h2-7,12-13,15,21H,1,8-11,14,26H2,(H,27,33).
What are the key properties of N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 146551270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).