6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

C26H30N8O4S — CID 118668055

About 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 118668055) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 118668055
• Molecular Formula: C26H30N8O4S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.21
• IUPAC Name: 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: CC(C)n1cc(C(=O)NC2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
• InChI: InChI=1S/C26H30N8O4S/c1-16(2)33-15-21(26(35)30-18-6-9-38-10-7-18)20-13-28-24(11-22(20)33)31-23-5-8-27-25(32-23)17-12-29-34(14-17)39(36,37)19-3-4-19/h5,8,11-16,18-19H,3-4,6-7,9-10H2,1-2H3,(H,30,35)(H,27,28,31,32)
• InChIKey: DJHWPKSBDIEQGY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 145.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (CID 118668055) is 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is CC(C)n1cc(C(=O)NC2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.

What is the InChIKey of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is DJHWPKSBDIEQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-16(2)33-15-21(26(35)30-18-6-9-38-10-7-18)20-13-28-24(11-22(20)33)31-23-5-8-27-25(32-23)17-12-29-34(14-17)39(36,37)19-3-4-19/h5,8,11-16,18-19H,3-4,6-7,9-10H2,1-2H3,(H,30,35)(H,27,28,31,32).

What are the key properties of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(oxan-4-yl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 118668055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).