4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C26H32N8O2S — CID 58504052

About 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 58504052) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 58504052
• Molecular Formula: C26H32N8O2S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: CC[C@@H](CO)Nc1nc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)cc(N)c1C#N
• InChI: InChI=1S/C26H32N8O2S/c1-2-18(16-35)32-24-20(12-27)21(28)11-23(33-24)25(36)30-13-17-6-9-34(10-7-17)15-19-14-31-26(37-19)22-5-3-4-8-29-22/h3-5,8,11,14,17-18,35H,2,6-7,9-10,13,15-16H2,1H3,(H,30,36)(H3,28,32,33)/t18-/m0/s1
• InChIKey: UTSFZHDPDHLKCK-SFHVURJKSA-N
• XLogP: 2.88
• TPSA: 153.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 58504052) is 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is CC[C@@H](CO)Nc1nc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)cc(N)c1C#N.

What is the InChIKey of 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is UTSFZHDPDHLKCK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-2-18(16-35)32-24-20(12-27)21(28)11-23(33-24)25(36)30-13-17-6-9-34(10-7-17)15-19-14-31-26(37-19)22-5-3-4-8-29-22/h3-5,8,11,14,17-18,35H,2,6-7,9-10,13,15-16H2,1H3,(H,30,36)(H3,28,32,33)/t18-/m0/s1.

What are the key properties of 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-cyano-6-[[(2S)-1-hydroxybutan-2-yl]amino]-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 58504052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).