2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide

C29H38N8O3 — CID 147112873

About 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide

2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide (PubChem CID 147112873) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide
• PubChem CID: 147112873
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide
• SMILES: COC1(CO)CCN(c2nccc(Cc3cc4c(cn3)c(-c3cnn(C(C)(C)C(N)=O)c3)cn4C(C)C)n2)CC1
• InChI: InChI=1S/C29H38N8O3/c1-19(2)36-17-24(20-14-33-37(16-20)28(3,4)26(30)39)23-15-32-22(13-25(23)36)12-21-6-9-31-27(34-21)35-10-7-29(18-38,40-5)8-11-35/h6,9,13-17,19,38H,7-8,10-12,18H2,1-5H3,(H2,30,39)
• InChIKey: BMVNVUFZFQPFJN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 137.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide?

The IUPAC name of 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide (CID 147112873) is 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide is COC1(CO)CCN(c2nccc(Cc3cc4c(cn3)c(-c3cnn(C(C)(C)C(N)=O)c3)cn4C(C)C)n2)CC1.

What is the InChIKey of 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide?

The InChIKey is BMVNVUFZFQPFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-19(2)36-17-24(20-14-33-37(16-20)28(3,4)26(30)39)23-15-32-22(13-25(23)36)12-21-6-9-31-27(34-21)35-10-7-29(18-38,40-5)8-11-35/h6,9,13-17,19,38H,7-8,10-12,18H2,1-5H3,(H2,30,39).

What are the key properties of 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide?

2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 546.68 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[2-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl]methyl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 147112873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).