N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide

C22H29N7O2S — CID 118623705

About N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide

N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide (PubChem CID 118623705) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide
• PubChem CID: 118623705
• Molecular Formula: C22H29N7O2S
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.21
• IUPAC Name: N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide
• SMILES: Cc1cnc(NC(=O)C2CCC(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)CC2)s1
• InChI: InChI=1S/C22H29N7O2S/c1-13-11-25-22(32-13)27-21(30)14-4-6-16(7-5-14)31-17-8-10-24-19-18(17)20(29-28-19)26-15-3-2-9-23-12-15/h8,10-11,14-16,23H,2-7,9,12H2,1H3,(H,25,27,30)(H2,24,26,28,29)/t14?,15-,16?/m1/s1
• InChIKey: DXOUBKZJQSSFGH-HWOWSKLDSA-N
• XLogP: 3.46
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide?

The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide (CID 118623705) is N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide?

The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide is Cc1cnc(NC(=O)C2CCC(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)CC2)s1.

What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide?

The InChIKey is DXOUBKZJQSSFGH-HWOWSKLDSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-13-11-25-22(32-13)27-21(30)14-4-6-16(7-5-14)31-17-8-10-24-19-18(17)20(29-28-19)26-15-3-2-9-23-12-15/h8,10-11,14-16,23H,2-7,9,12H2,1H3,(H,25,27,30)(H2,24,26,28,29)/t14?,15-,16?/m1/s1.

What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide?

N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 118623705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).