5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one

C25H28ClN5O3S — CID 167307823

IUPAC5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2c(Cl)c(Sc3cnc(N4CCC5(CCOC5)CC4)cn3)ccc2ncn1CC1CCOC1
InChIInChI=1S/C25H28ClN5O3S/c26-23-19(2-1-18-22(23)24(32)31(16-29-18)13-17-3-9-33-14-17)35-21-12-27-20(11-28-21)30-7-4-25(5-8-30)6-10-34-15-25/h1-2,11-12,16-17H,3-10,13-15H2
InChIKeyBBAYEPRPBRCDTB-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.03
Rot. Bonds5

About 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one

5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one (PubChem CID 167307823) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one
PubChem CID167307823
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC Name5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2c(Cl)c(Sc3cnc(N4CCC5(CCOC5)CC4)cn3)ccc2ncn1CC1CCOC1
InChIInChI=1S/C25H28ClN5O3S/c26-23-19(2-1-18-22(23)24(32)31(16-29-18)13-17-3-9-33-14-17)35-21-12-27-20(11-28-21)30-7-4-25(5-8-30)6-10-34-15-25/h1-2,11-12,16-17H,3-10,13-15H2
InChIKeyBBAYEPRPBRCDTB-UHFFFAOYSA-N
XLogP4.03
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
CID 167307602
3-chloro-4-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1H-pyridin-2-one
CID 145210194
5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one
CID 174367792
6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 166465089
3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one
CID 171722778
3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride
CID 174367650
3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
CID 171837066
5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
CID 167307699
6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one
CID 174364031
4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile
CID 166465175
6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one
CID 167307643
6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 171722759

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one (CID 167307823) is 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one is O=c1c2c(Cl)c(Sc3cnc(N4CCC5(CCOC5)CC4)cn3)ccc2ncn1CC1CCOC1.
What is the InChIKey of 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one?
The InChIKey is BBAYEPRPBRCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c26-23-19(2-1-18-22(23)24(32)31(16-29-18)13-17-3-9-33-14-17)35-21-12-27-20(11-28-21)30-7-4-25(5-8-30)6-10-34-15-25/h1-2,11-12,16-17H,3-10,13-15H2.
What are the key properties of 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one?
5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one has a molecular weight of 514.05 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 167307823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).