3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

C22H22N6O — CID 45279657

About 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 45279657) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 45279657
• Molecular Formula: C22H22N6O
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.19
• IUPAC Name: 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1cc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)cc(C(N)=O)c1
• InChI: InChI=1S/C22H22N6O/c1-13(2)28-12-18(17-4-6-24-11-20(17)28)19-5-7-25-22(27-19)26-16-9-14(3)8-15(10-16)21(23)29/h4-13H,1-3H3,(H2,23,29)(H,25,26,27)
• InChIKey: IEKYJQUFUCKCBB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 45279657) is 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is Cc1cc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)cc(C(N)=O)c1.

What is the InChIKey of 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is IEKYJQUFUCKCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-13(2)28-12-18(17-4-6-24-11-20(17)28)19-5-7-25-22(27-19)26-16-9-14(3)8-15(10-16)21(23)29/h4-13H,1-3H3,(H2,23,29)(H,25,26,27).

What are the key properties of 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?

3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 386.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 45279657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).