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

C29H31ClN8OS — CID 146553932

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

1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol (PubChem CID 146553932) has the molecular formula C29H31ClN8OS and a molecular weight of 575.14 g/mol. Its IUPAC name is 1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol
• PubChem CID: 146553932
• Molecular Formula: C29H31ClN8OS
• Molecular Weight: 575.14 g/mol
• Exact Mass: 574.20
• IUPAC Name: 1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol
• SMILES: N[C@@H]1c2cccnc2CC12CCN(c1cnc3nc(Sc4ccnc(N5CCC(O)CC5)c4Cl)ccc3n1)CC2
• InChI: InChI=1S/C29H31ClN8OS/c30-25-22(5-11-33-28(25)38-12-6-18(39)7-13-38)40-24-4-3-20-27(36-24)34-17-23(35-20)37-14-8-29(9-15-37)16-21-19(26(29)31)2-1-10-32-21/h1-5,10-11,17-18,26,39H,6-9,12-16,31H2/t26-/m1/s1
• InChIKey: HMAGSPHSAACAHH-AREMUKBSSA-N
• XLogP: 4.42
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.14
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol (CID 146553932) is 1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol.

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

The canonical SMILES for 1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol is N[C@@H]1c2cccnc2CC12CCN(c1cnc3nc(Sc4ccnc(N5CCC(O)CC5)c4Cl)ccc3n1)CC2.

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

The InChIKey is HMAGSPHSAACAHH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31ClN8OS/c30-25-22(5-11-33-28(25)38-12-6-18(39)7-13-38)40-24-4-3-20-27(36-24)34-17-23(35-20)37-14-8-29(9-15-37)16-21-19(26(29)31)2-1-10-32-21/h1-5,10-11,17-18,26,39H,6-9,12-16,31H2/t26-/m1/s1.

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

1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol has a molecular weight of 575.14 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 146553932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).