1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol

C24H25Cl2N9OS — CID 146537261

About 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol

1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 146537261) has the molecular formula C24H25Cl2N9OS and a molecular weight of 558.50 g/mol. Its IUPAC name is 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol
• PubChem CID: 146537261
• Molecular Formula: C24H25Cl2N9OS
• Molecular Weight: 558.50 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol
• SMILES: N[C@@H]1c2nc(Cl)sc2CC12CCN(c1cnc3c(-c4ccnc(N5CCC(O)C5)c4Cl)[nH]nc3n1)CC2
• InChI: InChI=1S/C24H25Cl2N9OS/c25-16-13(1-5-28-22(16)35-6-2-12(36)11-35)17-19-21(33-32-17)30-15(10-29-19)34-7-3-24(4-8-34)9-14-18(20(24)27)31-23(26)37-14/h1,5,10,12,20,36H,2-4,6-9,11,27H2,(H,30,32,33)/t12?,20-/m1/s1
• InChIKey: KPUKRUFIHUXVTA-VLFLDKFOSA-N
• XLogP: 3.59
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol?

The IUPAC name of 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol (CID 146537261) is 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol is N[C@@H]1c2nc(Cl)sc2CC12CCN(c1cnc3c(-c4ccnc(N5CCC(O)C5)c4Cl)[nH]nc3n1)CC2.

What is the InChIKey of 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol?

The InChIKey is KPUKRUFIHUXVTA-VLFLDKFOSA-N. The full InChI is InChI=1S/C24H25Cl2N9OS/c25-16-13(1-5-28-22(16)35-6-2-12(36)11-35)17-19-21(33-32-17)30-15(10-29-19)34-7-3-24(4-8-34)9-14-18(20(24)27)31-23(26)37-14/h1,5,10,12,20,36H,2-4,6-9,11,27H2,(H,30,32,33)/t12?,20-/m1/s1.

What are the key properties of 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol?

1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 558.50 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 146537261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).