(5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

C21H22ClN7S — CID 142434111

About (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

(5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (PubChem CID 142434111) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

Molecular Properties

• Compound Name: (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
• PubChem CID: 142434111
• Molecular Formula: C21H22ClN7S
• Molecular Weight: 439.98 g/mol
• Exact Mass: 439.13
• IUPAC Name: (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
• SMILES: Nc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1ccncc1Cl
• InChI: InChI=1S/C21H22ClN7S/c22-14-11-25-7-3-16(14)30-20-19(24)28-17(12-27-20)29-8-4-21(5-9-29)10-15-13(18(21)23)2-1-6-26-15/h1-3,6-7,11-12,18H,4-5,8-10,23H2,(H2,24,28)/t18-/m1/s1
• InChIKey: KOMIFCCAVCRCAW-GOSISDBHSA-N
• XLogP: 3.50
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.98
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (CID 142434111) is (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

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

The canonical SMILES for (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is Nc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1ccncc1Cl.

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

The InChIKey is KOMIFCCAVCRCAW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN7S/c22-14-11-25-7-3-16(14)30-20-19(24)28-17(12-27-20)29-8-4-21(5-9-29)10-15-13(18(21)23)2-1-6-26-15/h1-3,6-7,11-12,18H,4-5,8-10,23H2,(H2,24,28)/t18-/m1/s1.

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

(5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine has a molecular weight of 439.98 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1'-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is sourced from PubChem (CID 142434111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).