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

C24H29ClN7OPS — CID 135337862

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

(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 135337862) has the molecular formula C24H29ClN7OPS and a molecular weight of 530.04 g/mol. Its IUPAC name is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-dimethylphosphorylspiro[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-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 135337862
• Molecular Formula: C24H29ClN7OPS
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.16
• IUPAC Name: (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: CP(C)(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
• InChI: InChI=1S/C24H29ClN7OPS/c1-34(2,33)15-4-3-14-12-24(20(26)16(14)11-15)6-9-32(10-7-24)18-13-30-23(22(28)31-18)35-17-5-8-29-21(27)19(17)25/h3-5,8,11,13,20H,6-7,9-10,12,26H2,1-2H3,(H2,27,29)(H2,28,31)/t20-/m1/s1
• InChIKey: IWOKBLADBNVQIK-HXUWFJFHSA-N
• XLogP: 3.93
• TPSA: 137.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-dimethylphosphorylspiro[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-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 135337862) is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-dimethylphosphorylspiro[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-dimethylphosphorylspiro[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-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is CP(C)(=O)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-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is IWOKBLADBNVQIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29ClN7OPS/c1-34(2,33)15-4-3-14-12-24(20(26)16(14)11-15)6-9-32(10-7-24)18-13-30-23(22(28)31-18)35-17-5-8-29-21(27)19(17)25/h3-5,8,11,13,20H,6-7,9-10,12,26H2,1-2H3,(H2,27,29)(H2,28,31)/t20-/m1/s1.

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

(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 530.04 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 135337862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).