(1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C26H28N6S — CID 172500499

About (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 172500499) has the molecular formula C26H28N6S and a molecular weight of 456.62 g/mol. Its IUPAC name is (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 172500499
• Molecular Formula: C26H28N6S
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.21
• IUPAC Name: (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: CC#Cc1nc(Sc2ccnc(N)c2C)cnc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
• InChI: InChI=1S/C26H28N6S/c1-3-6-20-25(30-16-22(31-20)33-21-9-12-29-24(28)17(21)2)32-13-10-26(11-14-32)15-18-7-4-5-8-19(18)23(26)27/h4-5,7-9,12,16,23H,10-11,13-15,27H2,1-2H3,(H2,28,29)/t23-/m1/s1
• InChIKey: FEHYDIAVFMEHOV-HSZRJFAPSA-N
• XLogP: 4.13
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 172500499) is (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is CC#Cc1nc(Sc2ccnc(N)c2C)cnc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.

What is the InChIKey of (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is FEHYDIAVFMEHOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N6S/c1-3-6-20-25(30-16-22(31-20)33-21-9-12-29-24(28)17(21)2)32-13-10-26(11-14-32)15-18-7-4-5-8-19(18)23(26)27/h4-5,7-9,12,16,23H,10-11,13-15,27H2,1-2H3,(H2,28,29)/t23-/m1/s1.

What are the key properties of (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 456.62 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[5-[(2-amino-3-methyl-4-pyridinyl)sulfanyl]-3-prop-1-ynylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 172500499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).