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

C22H21ClN8OS2 — CID 167307661

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-3H-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-3H-quinazolin-4-one (PubChem CID 167307661) has the molecular formula C22H21ClN8OS2 and a molecular weight of 513.05 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-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167307661
• Molecular Formula: C22H21ClN8OS2
• Molecular Weight: 513.05 g/mol
• Exact Mass: 512.10
• IUPAC Name: 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
• SMILES: Nc1nc(N2CCC3(CC2)Cc2scnc2[C@H]3N)cnc1Sc1ccc2nc[nH]c(=O)c2c1Cl
• InChI: InChI=1S/C22H21ClN8OS2/c23-16-12(2-1-11-15(16)20(32)28-9-27-11)34-21-19(25)30-14(8-26-21)31-5-3-22(4-6-31)7-13-17(18(22)24)29-10-33-13/h1-2,8-10,18H,3-7,24H2,(H2,25,30)(H,27,28,32)/t18-/m1/s1
• InChIKey: AFRJYERJEYXBNB-GOSISDBHSA-N
• XLogP: 3.40
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.05
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-3H-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-3H-quinazolin-4-one (CID 167307661) 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-3H-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-3H-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-3H-quinazolin-4-one is Nc1nc(N2CCC3(CC2)Cc2scnc2[C@H]3N)cnc1Sc1ccc2nc[nH]c(=O)c2c1Cl.

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-3H-quinazolin-4-one?

The InChIKey is AFRJYERJEYXBNB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClN8OS2/c23-16-12(2-1-11-15(16)20(32)28-9-27-11)34-21-19(25)30-14(8-26-21)31-5-3-22(4-6-31)7-13-17(18(22)24)29-10-33-13/h1-2,8-10,18H,3-7,24H2,(H2,25,30)(H,27,28,32)/t18-/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-3H-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-3H-quinazolin-4-one has a molecular weight of 513.05 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 10 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-3H-quinazolin-4-one is sourced from PubChem (CID 167307661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).