2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

C29H31N9O2 — CID 53252540

About 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 53252540) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 53252540
• Molecular Formula: C29H31N9O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• SMILES: CC[C@](O)(c1ccncc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1
• InChI: InChI=1S/C29H31N9O2/c1-2-29(40,21-6-8-31-9-7-21)25-13-24(35-28(30)36-25)23-16-33-27-22(23)12-19(14-32-27)20-15-34-38(17-20)18-26(39)37-10-4-3-5-11-37/h6-9,12-17,40H,2-5,10-11,18H2,1H3,(H,32,33)(H2,30,35,36)/t29-/m0/s1
• InChIKey: WTRYYRYBFBNAEA-LJAQVGFWSA-N
• XLogP: 3.52
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 53252540) is 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is CC[C@](O)(c1ccncc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1.

What is the InChIKey of 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The InChIKey is WTRYYRYBFBNAEA-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-2-29(40,21-6-8-31-9-7-21)25-13-24(35-28(30)36-25)23-16-33-27-22(23)12-19(14-32-27)20-15-34-38(17-20)18-26(39)37-10-4-3-5-11-37/h6-9,12-17,40H,2-5,10-11,18H2,1H3,(H,32,33)(H2,30,35,36)/t29-/m0/s1.

What are the key properties of 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 537.63 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 53252540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).