6-[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

C26H28ClN7O2S2 — CID 167307719

IUPAC6-[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(Sc3cnc(N4CCC5(CC4)Cc4scnc4[C@H]5N)cn3)c(Cl)c2c1=O
InChIInChI=1S/C26H28ClN7O2S2/c1-25(2,36)12-34-13-31-15-3-4-16(21(27)20(15)24(34)35)38-19-11-29-18(10-30-19)33-7-5-26(6-8-33)9-17-22(23(26)28)32-14-37-17/h3-4,10-11,13-14,23,36H,5-9,12,28H2,1-2H3/t23-/m1/s1
InChIKeySHRQZXYMVDXQOX-HSZRJFAPSA-N
MW570.14 g/mol
LogP4.06
Rot. Bonds5

About 6-[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-[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 167307719) has the molecular formula C26H28ClN7O2S2 and a molecular weight of 570.14 g/mol. Its IUPAC name is 6-[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-[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 CID167307719
Molecular FormulaC26H28ClN7O2S2
Molecular Weight570.14 g/mol
Exact Mass569.14
IUPAC Name6-[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(Sc3cnc(N4CCC5(CC4)Cc4scnc4[C@H]5N)cn3)c(Cl)c2c1=O
InChIInChI=1S/C26H28ClN7O2S2/c1-25(2,36)12-34-13-31-15-3-4-16(21(27)20(15)24(34)35)38-19-11-29-18(10-30-19)33-7-5-26(6-8-33)9-17-22(23(26)28)32-14-37-17/h3-4,10-11,13-14,23,36H,5-9,12,28H2,1-2H3/t23-/m1/s1
InChIKeySHRQZXYMVDXQOX-HSZRJFAPSA-N
XLogP4.06
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[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

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Related Compounds

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
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
2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide
CID 171722787
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-3H-quinazolin-4-one
CID 167307661
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
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
[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 174033704
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
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-[(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
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 171837094

Frequently Asked Questions

What is the IUPAC name of 6-[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-[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 167307719) is 6-[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-[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-[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(Sc3cnc(N4CCC5(CC4)Cc4scnc4[C@H]5N)cn3)c(Cl)c2c1=O.
What is the InChIKey of 6-[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 SHRQZXYMVDXQOX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28ClN7O2S2/c1-25(2,36)12-34-13-31-15-3-4-16(21(27)20(15)24(34)35)38-19-11-29-18(10-30-19)33-7-5-26(6-8-33)9-17-22(23(26)28)32-14-37-17/h3-4,10-11,13-14,23,36H,5-9,12,28H2,1-2H3/t23-/m1/s1.
What are the key properties of 6-[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-[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 570.14 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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 167307719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).