1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone

C25H28ClN7O2S — CID 172500566

About 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone

1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone (PubChem CID 172500566) has the molecular formula C25H28ClN7O2S and a molecular weight of 526.07 g/mol. Its IUPAC name is 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone
• PubChem CID: 172500566
• Molecular Formula: C25H28ClN7O2S
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone
• SMILES: COCC(=O)c1nc(Sc2ccnc(N)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
• InChI: InChI=1S/C25H28ClN7O2S/c1-35-13-16(34)19-23(32-22(29)24(31-19)36-17-6-9-30-21(28)18(17)26)33-10-7-25(8-11-33)12-14-4-2-3-5-15(14)20(25)27/h2-6,9,20H,7-8,10-13,27H2,1H3,(H2,28,30)(H2,29,32)/t20-/m1/s1
• InChIKey: YCDXSVFOZHWTKQ-HXUWFJFHSA-N
• XLogP: 3.51
• TPSA: 146.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone (CID 172500566) is 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone is COCC(=O)c1nc(Sc2ccnc(N)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.

What is the InChIKey of 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone?

The InChIKey is YCDXSVFOZHWTKQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28ClN7O2S/c1-35-13-16(34)19-23(32-22(29)24(31-19)36-17-6-9-30-21(28)18(17)26)33-10-7-25(8-11-33)12-14-4-2-3-5-15(14)20(25)27/h2-6,9,20H,7-8,10-13,27H2,1H3,(H2,28,30)(H2,29,32)/t20-/m1/s1.

What are the key properties of 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone?

1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone has a molecular weight of 526.07 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 172500566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).