2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

C23H25N5O3S — CID 135501079

IUPAC2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-3-12-27(16-18-4-9-22-21(15-18)23(29)26-17(2)25-22)19-5-7-20(8-6-19)32(30,31)28-13-10-24-11-14-28/h1,4-9,15,24H,10-14,16H2,2H3,(H,25,26,29)
InChIKeyKWMRYHUGLGLJGM-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.47
Rot. Bonds6

About 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (PubChem CID 135501079) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
PubChem CID135501079
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-3-12-27(16-18-4-9-22-21(15-18)23(29)26-17(2)25-22)19-5-7-20(8-6-19)32(30,31)28-13-10-24-11-14-28/h1,4-9,15,24H,10-14,16H2,2H3,(H,25,26,29)
InChIKeyKWMRYHUGLGLJGM-UHFFFAOYSA-N
XLogP1.47
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (CID 135501079) is 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The InChIKey is KWMRYHUGLGLJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-3-12-27(16-18-4-9-22-21(15-18)23(29)26-17(2)25-22)19-5-7-20(8-6-19)32(30,31)28-13-10-24-11-14-28/h1,4-9,15,24H,10-14,16H2,2H3,(H,25,26,29).
What are the key properties of 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one has a molecular weight of 451.55 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135501079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).