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

C28H29N9O2 — CID 53252668

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

2-[4-[3-[2-amino-6-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 53252668) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[4-[3-[2-amino-6-(1-hydroxy-1-pyridin-4-ylethyl)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-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 53252668
• Molecular Formula: C28H29N9O2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[4-[3-[2-amino-6-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• SMILES: CC(O)(c1ccncc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1
• InChI: InChI=1S/C28H29N9O2/c1-28(39,20-5-7-30-8-6-20)24-12-23(34-27(29)35-24)22-15-32-26-21(22)11-18(13-31-26)19-14-33-37(16-19)17-25(38)36-9-3-2-4-10-36/h5-8,11-16,39H,2-4,9-10,17H2,1H3,(H,31,32)(H2,29,34,35)
• InChIKey: FIRJAKCXGQQKQO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.13
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-(1-hydroxy-1-pyridin-4-ylethyl)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-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 53252668) is 2-[4-[3-[2-amino-6-(1-hydroxy-1-pyridin-4-ylethyl)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-(1-hydroxy-1-pyridin-4-ylethyl)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-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is CC(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-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The InChIKey is FIRJAKCXGQQKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-28(39,20-5-7-30-8-6-20)24-12-23(34-27(29)35-24)22-15-32-26-21(22)11-18(13-31-26)19-14-33-37(16-19)17-25(38)36-9-3-2-4-10-36/h5-8,11-16,39H,2-4,9-10,17H2,1H3,(H,31,32)(H2,29,34,35).

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

2-[4-[3-[2-amino-6-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 523.60 g/mol, XLogP of 3.13, 6 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-(1-hydroxy-1-pyridin-4-ylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 53252668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).