1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C30H30N8O2 — CID 53253209

IUPAC1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(-c5cc(C(C)(O)c6ccccc6)nc(N)n5)c4c3)cn2)CC1
InChIInChI=1S/C30H30N8O2/c1-19(39)37-10-12-38(13-11-37)27-9-8-20(16-32-27)21-14-23-24(18-34-28(23)33-17-21)25-15-26(36-29(31)35-25)30(2,40)22-6-4-3-5-7-22/h3-9,14-18,40H,10-13H2,1-2H3,(H,33,34)(H2,31,35,36)
InChIKeyTZYHITWNHTUGPD-UHFFFAOYSA-N
MW534.62 g/mol
LogP3.59
Rot. Bonds5

About 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 53253209) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID53253209
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(-c5cc(C(C)(O)c6ccccc6)nc(N)n5)c4c3)cn2)CC1
InChIInChI=1S/C30H30N8O2/c1-19(39)37-10-12-38(13-11-37)27-9-8-20(16-32-27)21-14-23-24(18-34-28(23)33-17-21)25-15-26(36-29(31)35-25)30(2,40)22-6-4-3-5-7-22/h3-9,14-18,40H,10-13H2,1-2H3,(H,33,34)(H2,31,35,36)
InChIKeyTZYHITWNHTUGPD-UHFFFAOYSA-N
XLogP3.59
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 53253209) is 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3cnc4[nH]cc(-c5cc(C(C)(O)c6ccccc6)nc(N)n5)c4c3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is TZYHITWNHTUGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-19(39)37-10-12-38(13-11-37)27-9-8-20(16-32-27)21-14-23-24(18-34-28(23)33-17-21)25-15-26(36-29(31)35-25)30(2,40)22-6-4-3-5-7-22/h3-9,14-18,40H,10-13H2,1-2H3,(H,33,34)(H2,31,35,36).
What are the key properties of 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 534.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-[2-amino-6-(1-hydroxy-1-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53253209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).