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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine

C26H25ClN8S — CID 167048193

About 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine

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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine (PubChem CID 167048193) has the molecular formula C26H25ClN8S and a molecular weight of 517.06 g/mol. Its IUPAC name is 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine.

Molecular Properties

• Compound Name: 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine
• PubChem CID: 167048193
• Molecular Formula: C26H25ClN8S
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.16
• IUPAC Name: 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine
• SMILES: Nc1ccc2c(c1)C(N)C1(CCN(c3nc4ccc(Sc5ccnc(N)c5Cl)c5ncc3n45)CC1)C2
• InChI: InChI=1S/C26H25ClN8S/c27-21-18(5-8-31-23(21)30)36-19-3-4-20-33-24(17-13-32-25(19)35(17)20)34-9-6-26(7-10-34)12-14-1-2-15(28)11-16(14)22(26)29/h1-5,8,11,13,22H,6-7,9-10,12,28-29H2,(H2,30,31)
• InChIKey: QIUYYYBAPDIELO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 124.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine?

The IUPAC name of 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine (CID 167048193) is 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine.

What is the SMILES notation for 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine?

The canonical SMILES for 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine is Nc1ccc2c(c1)C(N)C1(CCN(c3nc4ccc(Sc5ccnc(N)c5Cl)c5ncc3n45)CC1)C2.

What is the InChIKey of 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine?

The InChIKey is QIUYYYBAPDIELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8S/c27-21-18(5-8-31-23(21)30)36-19-3-4-20-33-24(17-13-32-25(19)35(17)20)34-9-6-26(7-10-34)12-14-1-2-15(28)11-16(14)22(26)29/h1-5,8,11,13,22H,6-7,9-10,12,28-29H2,(H2,30,31).

What are the key properties of 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine?

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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine has a molecular weight of 517.06 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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[1,3-dihydroindene-2,4'-piperidine]-1,6-diamine is sourced from PubChem (CID 167048193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).