3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide

C27H37N5O2S — CID 155781110

About 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide

3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide (PubChem CID 155781110) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide
• PubChem CID: 155781110
• Molecular Formula: C27H37N5O2S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.27
• IUPAC Name: 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide
• SMILES: CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(SC3(C)CCC3)c2)c(N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C27H37N5O2S/c1-25(2,18-33)31-21-17-28-22(23(30-21)32-14-12-27(10-11-27)13-15-32)24(34)29-19-6-4-7-20(16-19)35-26(3)8-5-9-26/h4,6-7,16-17,33H,5,8-15,18H2,1-3H3,(H,29,34)(H,30,31)
• InChIKey: HJTRPLHYEVKFRQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide?

The IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide (CID 155781110) is 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide is CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(SC3(C)CCC3)c2)c(N2CCC3(CC2)CC3)n1.

What is the InChIKey of 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide?

The InChIKey is HJTRPLHYEVKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2S/c1-25(2,18-33)31-21-17-28-22(23(30-21)32-14-12-27(10-11-27)13-15-32)24(34)29-19-6-4-7-20(16-19)35-26(3)8-5-9-26/h4,6-7,16-17,33H,5,8-15,18H2,1-3H3,(H,29,34)(H,30,31).

What are the key properties of 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide?

3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-azaspiro[2.5]octan-6-yl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-(1-methylcyclobutyl)sulfanylphenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 155781110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).