2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol

C26H27ClN8OS2 — CID 167048074

About 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol

2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol (PubChem CID 167048074) has the molecular formula C26H27ClN8OS2 and a molecular weight of 567.14 g/mol. Its IUPAC name is 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol
• PubChem CID: 167048074
• Molecular Formula: C26H27ClN8OS2
• Molecular Weight: 567.14 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol
• SMILES: CC(C)(O)c1nc2c(s1)C(N)C1(CCN(c3nc4ccc(Sc5ccnc(N)c5Cl)c5ncc3n45)CC1)C2
• InChI: InChI=1S/C26H27ClN8OS2/c1-25(2,36)24-32-13-11-26(20(28)19(13)38-24)6-9-34(10-7-26)22-14-12-31-23-16(3-4-17(33-22)35(14)23)37-15-5-8-30-21(29)18(15)27/h3-5,8,12,20,36H,6-7,9-11,28H2,1-2H3,(H2,29,30)
• InChIKey: PMVXOFLLQIKIGD-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 131.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.14
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol?

The IUPAC name of 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol (CID 167048074) is 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol.

What is the SMILES notation for 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol?

The canonical SMILES for 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol is CC(C)(O)c1nc2c(s1)C(N)C1(CCN(c3nc4ccc(Sc5ccnc(N)c5Cl)c5ncc3n45)CC1)C2.

What is the InChIKey of 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol?

The InChIKey is PMVXOFLLQIKIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8OS2/c1-25(2,36)24-32-13-11-26(20(28)19(13)38-24)6-9-34(10-7-26)22-14-12-31-23-16(3-4-17(33-22)35(14)23)37-15-5-8-30-21(29)18(15)27/h3-5,8,12,20,36H,6-7,9-11,28H2,1-2H3,(H2,29,30).

What are the key properties of 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol?

2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol has a molecular weight of 567.14 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-2-yl]propan-2-ol is sourced from PubChem (CID 167048074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).