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
SMILESCC1=CC=C(C=C1)NC2=NC3=C(C(=N2)OC4=C(C=C(C=C4C)C5=C(C=NC=C5)C)C)N(C=C3)C
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
MW449.50 g/mol
LogP6.10
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 449.50 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 Weight449.50 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
SMILESCC1=CC=C(C=C1)NC2=NC3=C(C(=N2)OC4=C(C=C(C=C4C)C5=C(C=NC=C5)C)C)N(C=C3)C
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
XLogP6.10
TPSA64.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity643

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 CC1=CC=C(C=C1)NC2=NC3=C(C(=N2)OC4=C(C=C(C=C4C)C5=C(C=NC=C5)C)C)N(C=C3)C.
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 449.50 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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).