1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol

C26H30ClN7OS — CID 155187133

About 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol

1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol (PubChem CID 155187133) has the molecular formula C26H30ClN7OS and a molecular weight of 524.09 g/mol. Its IUPAC name is 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol
• PubChem CID: 155187133
• Molecular Formula: C26H30ClN7OS
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccnc(N4CCC(O)CC4)c3Cl)nn1)CC2
• InChI: InChI=1S/C26H30ClN7OS/c27-22-20(5-10-29-24(22)33-11-6-18(35)7-12-33)36-21-16-30-25(32-31-21)34-13-8-26(9-14-34)15-17-3-1-2-4-19(17)23(26)28/h1-5,10,16,18,23,35H,6-9,11-15,28H2/t23-/m1/s1
• InChIKey: LBLBUFMKWUQHSW-HSZRJFAPSA-N
• XLogP: 3.88
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol?

The IUPAC name of 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol (CID 155187133) is 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol.

What is the SMILES notation for 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol?

The canonical SMILES for 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol is N[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccnc(N4CCC(O)CC4)c3Cl)nn1)CC2.

What is the InChIKey of 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol?

The InChIKey is LBLBUFMKWUQHSW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30ClN7OS/c27-22-20(5-10-29-24(22)33-11-6-18(35)7-12-33)36-21-16-30-25(32-31-21)34-13-8-26(9-14-34)15-17-3-1-2-4-19(17)23(26)28/h1-5,10,16,18,23,35H,6-9,11-15,28H2/t23-/m1/s1.

What are the key properties of 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol?

1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol has a molecular weight of 524.09 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 155187133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).