3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one

C26H28N8OS — CID 91505687

IUPAC3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4ncncc4[nH]3)n(-c3ccccc3N(C)CCN(C)C)c(=O)c12
InChIInChI=1S/C26H28N8OS/c1-17-8-7-9-18-23(17)25(35)34(21-11-6-5-10-20(21)33(4)13-12-32(2)3)22(29-18)15-36-26-30-19-14-27-16-28-24(19)31-26/h5-11,14,16H,12-13,15H2,1-4H3,(H,27,28,30,31)
InChIKeyLZEAQTNOGMNYKW-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.65
Rot. Bonds8

About 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one

3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 91505687) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
PubChem CID91505687
Molecular FormulaC26H28N8OS
Molecular Weight500.63 g/mol
Exact Mass500.21
IUPAC Name3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4ncncc4[nH]3)n(-c3ccccc3N(C)CCN(C)C)c(=O)c12
InChIInChI=1S/C26H28N8OS/c1-17-8-7-9-18-23(17)25(35)34(21-11-6-5-10-20(21)33(4)13-12-32(2)3)22(29-18)15-36-26-30-19-14-27-16-28-24(19)31-26/h5-11,14,16H,12-13,15H2,1-4H3,(H,27,28,30,31)
InChIKeyLZEAQTNOGMNYKW-UHFFFAOYSA-N
XLogP3.65
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one with MolForge

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Related Compounds

Idelalisib
CID 11625818
Acalisib
CID 11618268
IC 87114
CID 9908783
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 118044236
N-[3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118165924
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-methyl-3-phenylquinazolin-4-one
CID 137540914
5-amino-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 137540921
N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide
CID 142506013
N-hydroxy-6-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]hexanamide
CID 142506210
4-N-hydroxy-1-N-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methyl]benzene-1,4-dicarboxamide
CID 142506220
5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11654566

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one (CID 91505687) is 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one is Cc1cccc2nc(CSc3nc4ncncc4[nH]3)n(-c3ccccc3N(C)CCN(C)C)c(=O)c12.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is LZEAQTNOGMNYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS/c1-17-8-7-9-18-23(17)25(35)34(21-11-6-5-10-20(21)33(4)13-12-32(2)3)22(29-18)15-36-26-30-19-14-27-16-28-24(19)31-26/h5-11,14,16H,12-13,15H2,1-4H3,(H,27,28,30,31).
What are the key properties of 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one?
3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 500.63 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 91505687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).