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

C30H32N8O2 — CID 53252714

IUPAC3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CCC(=O)N5CCCCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C30H32N8O2/c1-30(40,22-8-4-2-5-9-22)26-15-25(35-29(31)36-26)24-18-33-28-23(24)14-20(16-32-28)21-17-34-38(19-21)13-10-27(39)37-11-6-3-7-12-37/h2,4-5,8-9,14-19,40H,3,6-7,10-13H2,1H3,(H,32,33)(H2,31,35,36)
InChIKeyDWBHAESSSQMIFH-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.12
Rot. Bonds7

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

3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 53252714) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID53252714
Molecular FormulaC30H32N8O2
Molecular Weight536.64 g/mol
Exact Mass536.26
IUPAC Name3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CCC(=O)N5CCCCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C30H32N8O2/c1-30(40,22-8-4-2-5-9-22)26-15-25(35-29(31)36-26)24-18-33-28-23(24)14-20(16-32-28)21-17-34-38(19-21)13-10-27(39)37-11-6-3-7-12-37/h2,4-5,8-9,14-19,40H,3,6-7,10-13H2,1H3,(H,32,33)(H2,31,35,36)
InChIKeyDWBHAESSSQMIFH-UHFFFAOYSA-N
XLogP4.12
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one (CID 53252714) is 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one is CC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CCC(=O)N5CCCCC5)c4)cc23)nc(N)n1.
What is the InChIKey of 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is DWBHAESSSQMIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-30(40,22-8-4-2-5-9-22)26-15-25(35-29(31)36-26)24-18-33-28-23(24)14-20(16-32-28)21-17-34-38(19-21)13-10-27(39)37-11-6-3-7-12-37/h2,4-5,8-9,14-19,40H,3,6-7,10-13H2,1H3,(H,32,33)(H2,31,35,36).
What are the key properties of 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one?
3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 536.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 53252714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).