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

C25H29N7O3S — CID 66989717

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

4-amino-5-cyano-6-(1-hydroxypropan-2-yloxy)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 66989717) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 4-amino-5-cyano-6-(1-hydroxypropan-2-yloxy)-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-(1-hydroxypropan-2-yloxy)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 66989717
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-amino-5-cyano-6-(1-hydroxypropan-2-yloxy)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: CC(CO)Oc1nc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)cc(N)c1C#N
• InChI: InChI=1S/C25H29N7O3S/c1-16(15-33)35-24-19(11-26)20(27)10-22(31-24)23(34)29-12-17-5-8-32(9-6-17)14-18-13-30-25(36-18)21-4-2-3-7-28-21/h2-4,7,10,13,16-17,33H,5-6,8-9,12,14-15H2,1H3,(H2,27,31)(H,29,34)
• InChIKey: IXSGCVWZKDPQIE-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 150.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-6-(1-hydroxypropan-2-yloxy)-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-(1-hydroxypropan-2-yloxy)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 66989717) is 4-amino-5-cyano-6-(1-hydroxypropan-2-yloxy)-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-(1-hydroxypropan-2-yloxy)-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-(1-hydroxypropan-2-yloxy)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is CC(CO)Oc1nc(C(=O)NCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)cc(N)c1C#N.

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

The InChIKey is IXSGCVWZKDPQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-16(15-33)35-24-19(11-26)20(27)10-22(31-24)23(34)29-12-17-5-8-32(9-6-17)14-18-13-30-25(36-18)21-4-2-3-7-28-21/h2-4,7,10,13,16-17,33H,5-6,8-9,12,14-15H2,1H3,(H2,27,31)(H,29,34).

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

4-amino-5-cyano-6-(1-hydroxypropan-2-yloxy)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-cyano-6-(1-hydroxypropan-2-yloxy)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 66989717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).