2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one

C24H27N5O3S — CID 135467876

IUPAC2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-4-11-28(17-19-5-10-23-22(16-19)24(30)26-18(2)25-23)20-6-8-21(9-7-20)33(31,32)29-14-12-27(3)13-15-29/h1,5-10,16H,11-15,17H2,2-3H3,(H,25,26,30)
InChIKeyYIBKVMNCOKLUGV-UHFFFAOYSA-N
MW465.58 g/mol
LogP1.81
Rot. Bonds6

About 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one

2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one (PubChem CID 135467876) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one
PubChem CID135467876
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-4-11-28(17-19-5-10-23-22(16-19)24(30)26-18(2)25-23)20-6-8-21(9-7-20)33(31,32)29-14-12-27(3)13-15-29/h1,5-10,16H,11-15,17H2,2-3H3,(H,25,26,30)
InChIKeyYIBKVMNCOKLUGV-UHFFFAOYSA-N
XLogP1.81
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one (CID 135467876) is 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one?
The InChIKey is YIBKVMNCOKLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-4-11-28(17-19-5-10-23-22(16-19)24(30)26-18(2)25-23)20-6-8-21(9-7-20)33(31,32)29-14-12-27(3)13-15-29/h1,5-10,16H,11-15,17H2,2-3H3,(H,25,26,30).
What are the key properties of 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one?
2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one has a molecular weight of 465.58 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135467876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).