7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C28H26N4 — CID 4188829

IUPAC7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(C(C)C)cc4)ncnc32)c1
InChIInChI=1S/C28H26N4/c1-19(2)21-12-14-23(15-13-21)31-27-26-25(22-9-5-4-6-10-22)17-32(28(26)30-18-29-27)24-11-7-8-20(3)16-24/h4-19H,1-3H3,(H,29,30,31)
InChIKeyLXHDIFFDUJIXEB-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.26
Rot. Bonds5

About 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4188829) has the molecular formula C28H26N4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4188829
Molecular FormulaC28H26N4
Molecular Weight418.54 g/mol
Exact Mass418.22
IUPAC Name7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(C(C)C)cc4)ncnc32)c1
InChIInChI=1S/C28H26N4/c1-19(2)21-12-14-23(15-13-21)31-27-26-25(22-9-5-4-6-10-22)17-32(28(26)30-18-29-27)24-11-7-8-20(3)16-24/h4-19H,1-3H3,(H,29,30,31)
InChIKeyLXHDIFFDUJIXEB-UHFFFAOYSA-N
XLogP7.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 4188829) is 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-n2cc(-c3ccccc3)c3c(Nc4ccc(C(C)C)cc4)ncnc32)c1.
What is the InChIKey of 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LXHDIFFDUJIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4/c1-19(2)21-12-14-23(15-13-21)31-27-26-25(22-9-5-4-6-10-22)17-32(28(26)30-18-29-27)24-11-7-8-20(3)16-24/h4-19H,1-3H3,(H,29,30,31).
What are the key properties of 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 418.54 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4188829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).