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

C26H33ClN7O3PS — CID 155403863

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

(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 155403863) has the molecular formula C26H33ClN7O3PS and a molecular weight of 590.09 g/mol. Its IUPAC name is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 155403863
• Molecular Formula: C26H33ClN7O3PS
• Molecular Weight: 590.09 g/mol
• Exact Mass: 589.18
• IUPAC Name: (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: CCOP(=O)(OCC)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
• InChI: InChI=1S/C26H33ClN7O3PS/c1-3-36-38(35,37-4-2)17-6-5-16-14-26(22(28)18(16)13-17)8-11-34(12-9-26)20-15-32-25(24(30)33-20)39-19-7-10-31-23(29)21(19)27/h5-7,10,13,15,22H,3-4,8-9,11-12,14,28H2,1-2H3,(H2,29,31)(H2,30,33)/t22-/m1/s1
• InChIKey: ONYBKNZCFHEWGK-JOCHJYFZSA-N
• XLogP: 4.57
• TPSA: 155.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.09
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 155403863) is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

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

The canonical SMILES for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is CCOP(=O)(OCC)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2.

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

The InChIKey is ONYBKNZCFHEWGK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33ClN7O3PS/c1-3-36-38(35,37-4-2)17-6-5-16-14-26(22(28)18(16)13-17)8-11-34(12-9-26)20-15-32-25(24(30)33-20)39-19-7-10-31-23(29)21(19)27/h5-7,10,13,15,22H,3-4,8-9,11-12,14,28H2,1-2H3,(H2,29,31)(H2,30,33)/t22-/m1/s1.

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

(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 590.09 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 155403863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).