ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C26H31N7OS — CID 123704730

IUPACethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCC.CC.CNCc1cccc(-n2c(CSc3ncnc4nc[nH]c34)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H19N7OS.2C2H6/c1-23-10-14-5-4-6-15(9-14)29-18(28-17-8-3-2-7-16(17)22(29)30)11-31-21-19-20(25-12-24-19)26-13-27-21;2*1-2/h2-9,12-13,23H,10-11H2,1H3,(H,24,25,26,27);2*1-2H3
InChIKeyUPQUNDUBSXBKRN-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.12
Rot. Bonds6

About ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 123704730) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Nameethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID123704730
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Nameethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCC.CC.CNCc1cccc(-n2c(CSc3ncnc4nc[nH]c34)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H19N7OS.2C2H6/c1-23-10-14-5-4-6-15(9-14)29-18(28-17-8-3-2-7-16(17)22(29)30)11-31-21-19-20(25-12-24-19)26-13-27-21;2*1-2/h2-9,12-13,23H,10-11H2,1H3,(H,24,25,26,27);2*1-2H3
InChIKeyUPQUNDUBSXBKRN-UHFFFAOYSA-N
XLogP5.12
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one with MolForge

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Related Compounds

3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 1093514
3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 121381799
3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 10296327
6-[(1-phenylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-7H-purine
CID 70922613
3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 10138837
5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;yttrium
CID 59039051
3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one
CID 23562728
N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
6-fluoro-3-phenyl-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835033
2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one
CID 136911416
3-(3-chlorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835156
N-methyl-3-(7H-purin-6-ylsulfanylmethyl)pyridin-2-amine
CID 62469468

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 123704730) is ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is CC.CC.CNCc1cccc(-n2c(CSc3ncnc4nc[nH]c34)nc3ccccc3c2=O)c1.
What is the InChIKey of ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is UPQUNDUBSXBKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS.2C2H6/c1-23-10-14-5-4-6-15(9-14)29-18(28-17-8-3-2-7-16(17)22(29)30)11-31-21-19-20(25-12-24-19)26-13-27-21;2*1-2/h2-9,12-13,23H,10-11H2,1H3,(H,24,25,26,27);2*1-2H3.
What are the key properties of ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 489.65 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 123704730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).