1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C22H27N5O2S2 — CID 36533498

About 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 36533498) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 36533498
• Molecular Formula: C22H27N5O2S2
• Molecular Weight: 457.63 g/mol
• Exact Mass: 457.16
• IUPAC Name: 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@@]3(N4CCOCC4)CCSC3)c12
• InChI: InChI=1S/C22H27N5O2S2/c1-15-19-16(12-17(18-4-3-10-31-18)24-20(19)26(2)25-15)21(28)23-13-22(5-11-30-14-22)27-6-8-29-9-7-27/h3-4,10,12H,5-9,11,13-14H2,1-2H3,(H,23,28)/t22-/m0/s1
• InChIKey: BTGWPCKDULWPDZ-QFIPXVFZSA-N
• XLogP: 2.94
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 36533498) is 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@@]3(N4CCOCC4)CCSC3)c12.

What is the InChIKey of 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is BTGWPCKDULWPDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-15-19-16(12-17(18-4-3-10-31-18)24-20(19)26(2)25-15)21(28)23-13-22(5-11-30-14-22)27-6-8-29-9-7-27/h3-4,10,12H,5-9,11,13-14H2,1-2H3,(H,23,28)/t22-/m0/s1.

What are the key properties of 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 457.63 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 36533498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).