2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol

C28H34ClN7O2S — CID 162523182

About 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol

2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol (PubChem CID 162523182) has the molecular formula C28H34ClN7O2S and a molecular weight of 568.15 g/mol. Its IUPAC name is 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
• PubChem CID: 162523182
• Molecular Formula: C28H34ClN7O2S
• Molecular Weight: 568.15 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
• SMILES: CC(C)(O)C1CN(c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ncccc4[C@H]5N)c(CO)n3)c2Cl)C1
• InChI: InChI=1S/C28H34ClN7O2S/c1-27(2,38)17-14-36(15-17)26-23(29)21(5-9-32-26)39-22-13-33-25(20(16-37)34-22)35-10-6-28(7-11-35)12-19-18(24(28)30)4-3-8-31-19/h3-5,8-9,13,17,24,37-38H,6-7,10-12,14-16,30H2,1-2H3/t24-/m1/s1
• InChIKey: IIGRASWQOAYXOR-XMMPIXPASA-N
• XLogP: 3.61
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.15
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The IUPAC name of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol (CID 162523182) is 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol is CC(C)(O)C1CN(c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ncccc4[C@H]5N)c(CO)n3)c2Cl)C1.

What is the InChIKey of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The InChIKey is IIGRASWQOAYXOR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34ClN7O2S/c1-27(2,38)17-14-36(15-17)26-23(29)21(5-9-32-26)39-22-13-33-25(20(16-37)34-22)35-10-6-28(7-11-35)12-19-18(24(28)30)4-3-8-31-19/h3-5,8-9,13,17,24,37-38H,6-7,10-12,14-16,30H2,1-2H3/t24-/m1/s1.

What are the key properties of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol has a molecular weight of 568.15 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 162523182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).