(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide

C22H19Cl2N5O2 — CID 118010145

IUPAC(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O
InChIInChI=1S/C22H19Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31)/t19-/m0/s1
InChIKeyFRSSAEVAURADPX-IBGZPJMESA-N
MW456.33 g/mol
LogP3.29
Rot. Bonds4

About (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide

(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 118010145) has the molecular formula C22H19Cl2N5O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID118010145
Molecular FormulaC22H19Cl2N5O2
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Name(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O
InChIInChI=1S/C22H19Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31)/t19-/m0/s1
InChIKeyFRSSAEVAURADPX-IBGZPJMESA-N
XLogP3.29
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-((3-Chlorobenzyl)amino)-2-(4-(2-(dimethylamino)ethyl)piperazin-1-yl)quinazolin-6-yl)-1-methylpyridin-2(1H)-one
CID 129182189
N-[4-(3-Chloro-phenylamino)-quinazolin-7-yl]-acrylamide
CID 10520057
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351032
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
(R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52941555
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-phenylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52944431
(R)-2-amino-3-(3-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52946401
(R)-2-amino-3-(2,4-dichlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52946402
N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide
CID 56970358
5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-3-methyl-1H-pyridin-2-one
CID 129165813
5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one
CID 129166000

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide (CID 118010145) is (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O.
What is the InChIKey of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is FRSSAEVAURADPX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31)/t19-/m0/s1.
What are the key properties of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 456.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 118010145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).