ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide

C28H33N7O — CID 178169992

IUPACethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide
SMILESC=CCNC(=O)C1CN(c2ncnc3ccccc23)CCN1Cc1cnn(-c2ccccc2)c1.CC
InChIInChI=1S/C26H27N7O.C2H6/c1-2-12-27-26(34)24-18-32(25-22-10-6-7-11-23(22)28-19-29-25)14-13-31(24)16-20-15-30-33(17-20)21-8-4-3-5-9-21;1-2/h2-11,15,17,19,24H,1,12-14,16,18H2,(H,27,34);1-2H3
InChIKeySVKXYGNMGQXECT-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.83
Rot. Bonds7

About ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide

ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide (PubChem CID 178169992) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Nameethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide
PubChem CID178169992
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Nameethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide
SMILESC=CCNC(=O)C1CN(c2ncnc3ccccc23)CCN1Cc1cnn(-c2ccccc2)c1.CC
InChIInChI=1S/C26H27N7O.C2H6/c1-2-12-27-26(34)24-18-32(25-22-10-6-7-11-23(22)28-19-29-25)14-13-31(24)16-20-15-30-33(17-20)21-8-4-3-5-9-21;1-2/h2-11,15,17,19,24H,1,12-14,16,18H2,(H,27,34);1-2H3
InChIKeySVKXYGNMGQXECT-UHFFFAOYSA-N
XLogP3.83
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide
CID 178169995
1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
CID 178170042
N-cyclopropyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 78851425
(1-phenylpyrazol-4-yl)-(7-quinazolin-4-yl-2,7-diazaspiro[3.5]nonan-2-yl)methanone
CID 178170005
3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784885
2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid
CID 124851906
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 32720733
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]azepane-2-carboxamide
CID 72864530
N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]ethanamine
CID 62593559
N-(2-hydroxyethyl)-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 110436254
N-butyl-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 49431629

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide?
The IUPAC name of ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide (CID 178169992) is ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide.
What is the SMILES notation for ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide?
The canonical SMILES for ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide is C=CCNC(=O)C1CN(c2ncnc3ccccc23)CCN1Cc1cnn(-c2ccccc2)c1.CC.
What is the InChIKey of ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide?
The InChIKey is SVKXYGNMGQXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O.C2H6/c1-2-12-27-26(34)24-18-32(25-22-10-6-7-11-23(22)28-19-29-25)14-13-31(24)16-20-15-30-33(17-20)21-8-4-3-5-9-21;1-2/h2-11,15,17,19,24H,1,12-14,16,18H2,(H,27,34);1-2H3.
What are the key properties of ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide?
ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1-phenylpyrazol-4-yl)methyl]-N-prop-2-enyl-4-quinazolin-4-ylpiperazine-2-carboxamide is sourced from PubChem (CID 178169992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).