(1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine

C31H27ClN8S — CID 167047990

About (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine

(1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine (PubChem CID 167047990) has the molecular formula C31H27ClN8S and a molecular weight of 579.13 g/mol. Its IUPAC name is (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine.

Molecular Properties

• Compound Name: (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine
• PubChem CID: 167047990
• Molecular Formula: C31H27ClN8S
• Molecular Weight: 579.13 g/mol
• Exact Mass: 578.18
• IUPAC Name: (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3ccc(Sc4cccc(Nc5cnccn5)c4Cl)c4ncc1n34)CC2
• InChI: InChI=1S/C31H27ClN8S/c32-27-21(37-25-18-34-12-13-35-25)6-3-7-23(27)41-24-8-9-26-38-29(22-17-36-30(24)40(22)26)39-14-10-31(11-15-39)16-19-4-1-2-5-20(19)28(31)33/h1-9,12-13,17-18,28H,10-11,14-16,33H2,(H,35,37)/t28-/m1/s1
• InChIKey: UQYIKFPVONWPJJ-MUUNZHRXSA-N
• XLogP: 6.50
• TPSA: 97.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.13
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine?

The IUPAC name of (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine (CID 167047990) is (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine.

What is the SMILES notation for (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine?

The canonical SMILES for (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine is N[C@@H]1c2ccccc2CC12CCN(c1nc3ccc(Sc4cccc(Nc5cnccn5)c4Cl)c4ncc1n34)CC2.

What is the InChIKey of (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine?

The InChIKey is UQYIKFPVONWPJJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H27ClN8S/c32-27-21(37-25-18-34-12-13-35-25)6-3-7-23(27)41-24-8-9-26-38-29(22-17-36-30(24)40(22)26)39-14-10-31(11-15-39)16-19-4-1-2-5-20(19)28(31)33/h1-9,12-13,17-18,28H,10-11,14-16,33H2,(H,35,37)/t28-/m1/s1.

What are the key properties of (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine?

(1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine has a molecular weight of 579.13 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[8-[2-chloro-3-(pyrazin-2-ylamino)phenyl]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-amine is sourced from PubChem (CID 167047990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).