2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C40H41N13O2S — CID 68852937

IUPAC2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(C3CCCC3)c(=O)c12
InChIInChI=1S/C20H21N7O.C20H20N6OS/c1-12-5-4-8-14-16(12)20(28)27(13-6-2-3-7-13)15(25-14)9-26-11-24-17-18(21)22-10-23-19(17)26;1-12-5-4-8-14-16(12)20(27)26(13-6-2-3-7-13)15(25-14)9-28-19-17-18(22-10-21-17)23-11-24-19/h4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H2,21,22,23);4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H,21,22,23,24)
InChIKeyKLEIEEMTMZBBJI-UHFFFAOYSA-N
MW767.92 g/mol
LogP6.37
Rot. Bonds7

About 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 68852937) has the molecular formula C40H41N13O2S and a molecular weight of 767.92 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID68852937
Molecular FormulaC40H41N13O2S
Molecular Weight767.92 g/mol
Exact Mass767.32
IUPAC Name2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(C3CCCC3)c(=O)c12
InChIInChI=1S/C20H21N7O.C20H20N6OS/c1-12-5-4-8-14-16(12)20(28)27(13-6-2-3-7-13)15(25-14)9-26-11-24-17-18(21)22-10-23-19(17)26;1-12-5-4-8-14-16(12)20(27)26(13-6-2-3-7-13)15(25-14)9-28-19-17-18(22-10-21-17)23-11-24-19/h4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H2,21,22,23);4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H,21,22,23,24)
InChIKeyKLEIEEMTMZBBJI-UHFFFAOYSA-N
XLogP6.37
TPSA193.86 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.92
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 68852937) is 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is Cc1cccc2nc(CSc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(C3CCCC3)c(=O)c12.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is KLEIEEMTMZBBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O.C20H20N6OS/c1-12-5-4-8-14-16(12)20(28)27(13-6-2-3-7-13)15(25-14)9-26-11-24-17-18(21)22-10-23-19(17)26;1-12-5-4-8-14-16(12)20(27)26(13-6-2-3-7-13)15(25-14)9-28-19-17-18(22-10-21-17)23-11-24-19/h4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H2,21,22,23);4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H,21,22,23,24).
What are the key properties of 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 767.92 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methyl]-3-cyclopentyl-5-methylquinazolin-4-one;3-cyclopentyl-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 68852937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).