4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide

C17H15ClN6O2 — CID 140686382

IUPAC4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
SMILES[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C17H15ClN6O2/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26)
InChIKeyGGMFFGRHSDFYMD-UHFFFAOYSA-N
MW370.80 g/mol
LogP1.52
Rot. Bonds3

About 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide

4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 140686382) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID140686382
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
SMILES[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C17H15ClN6O2/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26)
InChIKeyGGMFFGRHSDFYMD-UHFFFAOYSA-N
XLogP1.52
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

AV-412 free base
CID 9806229
N-(4-(3-Chloro-4-fluorophenylamino)quinazolin-6-yl)acrylamide
CID 9974694
N-[4-(3-Chloro-phenylamino)-quinazolin-6-yl]-acrylamide
CID 10782259
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
(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-[4-[(3-chloro-4-fluorophenyl)amino]-6-quinazolinyl]-4-(bis-(1-methylethyl)amino)-2-butynamide
CID 11719423
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-(methylamino)quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52940747
(R)-N-(4-(4-(2-amino-3-(4-chlorophenyl)propanoyl)piperazin-1-yl)quinazolin-6-yl)acetamide
CID 52940786
(R)-2-amino-1-(4-(6-aminoquinazolin-4-yl)piperazin-1-yl)-3-(4-chlorophenyl)propan-1-one
CID 52943849
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(7-fluoroquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52946204
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52947459

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide (CID 140686382) is 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide is [C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl.
What is the InChIKey of 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is GGMFFGRHSDFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26).
What are the key properties of 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 370.80 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 140686382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).