4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C25H25N7O — CID 67208946

IUPAC4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCCOC(C)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C25H25N7O/c1-4-33-25(2,18-8-6-5-7-9-18)22-11-21(30-24(26)31-22)20-14-28-23-19(20)10-16(12-27-23)17-13-29-32(3)15-17/h5-15H,4H2,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyHOROFGPJSOOPPC-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.30
Rot. Bonds6

About 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 67208946) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID67208946
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCCOC(C)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C25H25N7O/c1-4-33-25(2,18-8-6-5-7-9-18)22-11-21(30-24(26)31-22)20-14-28-23-19(20)10-16(12-27-23)17-13-29-32(3)15-17/h5-15H,4H2,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyHOROFGPJSOOPPC-UHFFFAOYSA-N
XLogP4.30
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 67208946) is 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CCOC(C)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1.
What is the InChIKey of 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is HOROFGPJSOOPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-4-33-25(2,18-8-6-5-7-9-18)22-11-21(30-24(26)31-22)20-14-28-23-19(20)10-16(12-27-23)17-13-29-32(3)15-17/h5-15H,4H2,1-3H3,(H,27,28)(H2,26,30,31).
What are the key properties of 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 439.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 67208946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).