6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one

C24H29FN6O3S — CID 166465118

IUPAC6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1cnc2ccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c(F)c2c1=O
InChIInChI=1S/C24H29FN6O3S/c1-15-22(26)24(13-34-15)5-7-30(8-6-24)18-11-28-19(12-27-18)35-17-4-3-16-20(21(17)25)23(32)31(14-29-16)9-10-33-2/h3-4,11-12,14-15,22H,5-10,13,26H2,1-2H3/t15-,22+/m0/s1
InChIKeyIOWPSBLOGVWUFI-OYHNWAKOSA-N
MW500.60 g/mol
LogP2.46
Rot. Bonds6

About 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one

6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 166465118) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID166465118
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Name6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1cnc2ccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c(F)c2c1=O
InChIInChI=1S/C24H29FN6O3S/c1-15-22(26)24(13-34-15)5-7-30(8-6-24)18-11-28-19(12-27-18)35-17-4-3-16-20(21(17)25)23(32)31(14-29-16)9-10-33-2/h3-4,11-12,14-15,22H,5-10,13,26H2,1-2H3/t15-,22+/m0/s1
InChIKeyIOWPSBLOGVWUFI-OYHNWAKOSA-N
XLogP2.46
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one (CID 166465118) is 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one is COCCn1cnc2ccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c(F)c2c1=O.
What is the InChIKey of 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is IOWPSBLOGVWUFI-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-15-22(26)24(13-34-15)5-7-30(8-6-24)18-11-28-19(12-27-18)35-17-4-3-16-20(21(17)25)23(32)31(14-29-16)9-10-33-2/h3-4,11-12,14-15,22H,5-10,13,26H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one?
6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 500.60 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 166465118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).