6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one

C26H29ClN8O2S2 — CID 166465044

IUPAC6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one
SMILESCC(C)(O)Cn1cnc2ccc(Sc3ncc(N4CCC5(CC4)Cc4scnc4[C@H]5N)nc3N)c(Cl)c2c1=O
InChIInChI=1S/C26H29ClN8O2S2/c1-25(2,37)11-35-12-31-14-3-4-15(19(27)18(14)24(35)36)39-23-22(29)33-17(10-30-23)34-7-5-26(6-8-34)9-16-20(21(26)28)32-13-38-16/h3-4,10,12-13,21,37H,5-9,11,28H2,1-2H3,(H2,29,33)/t21-/m1/s1
InChIKeyUOLWHCBXEGORLB-OAQYLSRUSA-N
MW585.16 g/mol
LogP3.64
Rot. Bonds5

About 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one

6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one (PubChem CID 166465044) has the molecular formula C26H29ClN8O2S2 and a molecular weight of 585.16 g/mol. Its IUPAC name is 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one
PubChem CID166465044
Molecular FormulaC26H29ClN8O2S2
Molecular Weight585.16 g/mol
Exact Mass584.15
IUPAC Name6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one
SMILESCC(C)(O)Cn1cnc2ccc(Sc3ncc(N4CCC5(CC4)Cc4scnc4[C@H]5N)nc3N)c(Cl)c2c1=O
InChIInChI=1S/C26H29ClN8O2S2/c1-25(2,37)11-35-12-31-14-3-4-15(19(27)18(14)24(35)36)39-23-22(29)33-17(10-30-23)34-7-5-26(6-8-34)9-16-20(21(26)28)32-13-38-16/h3-4,10,12-13,21,37H,5-9,11,28H2,1-2H3,(H2,29,33)/t21-/m1/s1
InChIKeyUOLWHCBXEGORLB-OAQYLSRUSA-N
XLogP3.64
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.16
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)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-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one?
The IUPAC name of 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one (CID 166465044) is 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one is CC(C)(O)Cn1cnc2ccc(Sc3ncc(N4CCC5(CC4)Cc4scnc4[C@H]5N)nc3N)c(Cl)c2c1=O.
What is the InChIKey of 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one?
The InChIKey is UOLWHCBXEGORLB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29ClN8O2S2/c1-25(2,37)11-35-12-31-14-3-4-15(19(27)18(14)24(35)36)39-23-22(29)33-17(10-30-23)34-7-5-26(6-8-34)9-16-20(21(26)28)32-13-38-16/h3-4,10,12-13,21,37H,5-9,11,28H2,1-2H3,(H2,29,33)/t21-/m1/s1.
What are the key properties of 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one?
6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one has a molecular weight of 585.16 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 166465044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).