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

C23H24ClF3N6O2S — CID 166465089

About 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

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 (PubChem CID 166465089) has the molecular formula C23H24ClF3N6O2S and a molecular weight of 541.00 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-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166465089
• Molecular Formula: C23H24ClF3N6O2S
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.13
• IUPAC Name: 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
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(CC(F)(F)F)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C23H24ClF3N6O2S/c1-13-20(28)22(11-35-13)4-6-32(7-5-22)16-8-30-17(9-29-16)36-15-3-2-14-18(19(15)24)21(34)33(12-31-14)10-23(25,26)27/h2-3,8-9,12-13,20H,4-7,10-11,28H2,1H3/t13-,20+/m0/s1
• InChIKey: FQIINTRUYORQGB-RNODOKPDSA-N
• XLogP: 3.89
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-3-(2,2,2-trifluoroethyl)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-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 166465089) is 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.

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-chloro-3-(2,2,2-trifluoroethyl)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-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(CC(F)(F)F)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N.

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-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one?

The InChIKey is FQIINTRUYORQGB-RNODOKPDSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2S/c1-13-20(28)22(11-35-13)4-6-32(7-5-22)16-8-30-17(9-29-16)36-15-3-2-14-18(19(15)24)21(34)33(12-31-14)10-23(25,26)27/h2-3,8-9,12-13,20H,4-7,10-11,28H2,1H3/t13-,20+/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-chloro-3-(2,2,2-trifluoroethyl)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-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 541.00 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 166465089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).