4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine

C28H27N5O — CID 70937489

IUPAC4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4C)cc3C)c3c(ccn3C)n2)cc1
InChIInChI=1S/C28H27N5O/c1-17-6-8-22(9-7-17)30-28-31-24-11-13-33(5)25(24)27(32-28)34-26-18(2)14-21(15-19(26)3)23-10-12-29-16-20(23)4/h6-16H,1-5H3,(H,30,31,32)
InChIKeyGCYPSVWHCOXMBH-UHFFFAOYSA-N
MW449.56 g/mol
LogP6.80
Rot. Bonds5

About 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine

4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 70937489) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID70937489
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4C)cc3C)c3c(ccn3C)n2)cc1
InChIInChI=1S/C28H27N5O/c1-17-6-8-22(9-7-17)30-28-31-24-11-13-33(5)25(24)27(32-28)34-26-18(2)14-21(15-19(26)3)23-10-12-29-16-20(23)4/h6-16H,1-5H3,(H,30,31,32)
InChIKeyGCYPSVWHCOXMBH-UHFFFAOYSA-N
XLogP6.80
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine 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 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 70937489) is 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine is Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4C)cc3C)c3c(ccn3C)n2)cc1.
What is the InChIKey of 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is GCYPSVWHCOXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-17-6-8-22(9-7-17)30-28-31-24-11-13-33(5)25(24)27(32-28)34-26-18(2)14-21(15-19(26)3)23-10-12-29-16-20(23)4/h6-16H,1-5H3,(H,30,31,32).
What are the key properties of 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 449.56 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70937489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).