7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C25H22N4O2 — CID 4136488

IUPAC7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C25H22N4O2/c1-2-30-20-12-10-19(11-13-20)29-16-22(18-7-4-3-5-8-18)23-24(27-17-28-25(23)29)26-15-21-9-6-14-31-21/h3-14,16-17H,2,15H2,1H3,(H,26,27,28)
InChIKeyQDFFIYYFKSCIDH-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.69
Rot. Bonds7

About 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4136488) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4136488
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C25H22N4O2/c1-2-30-20-12-10-19(11-13-20)29-16-22(18-7-4-3-5-8-18)23-24(27-17-28-25(23)29)26-15-21-9-6-14-31-21/h3-14,16-17H,2,15H2,1H3,(H,26,27,28)
InChIKeyQDFFIYYFKSCIDH-UHFFFAOYSA-N
XLogP5.69
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4136488) is 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccco4)ncnc32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QDFFIYYFKSCIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-30-20-12-10-19(11-13-20)29-16-22(18-7-4-3-5-8-18)23-24(27-17-28-25(23)29)26-15-21-9-6-14-31-21/h3-14,16-17H,2,15H2,1H3,(H,26,27,28).
What are the key properties of 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.48 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4136488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).