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

C27H24ClN5O — CID 70937495

IUPAC4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4Cl)cc3C)c3c(ccn3C)n2)cc1
InChIInChI=1S/C27H24ClN5O/c1-16-5-7-20(8-6-16)30-27-31-23-10-12-33(4)24(23)26(32-27)34-25-17(2)13-19(14-18(25)3)21-9-11-29-15-22(21)28/h5-15H,1-4H3,(H,30,31,32)
InChIKeyFZRFAAVKZWLBJE-UHFFFAOYSA-N
MW469.98 g/mol
LogP7.14
Rot. Bonds5

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

4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 70937495) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID70937495
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC Name4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4Cl)cc3C)c3c(ccn3C)n2)cc1
InChIInChI=1S/C27H24ClN5O/c1-16-5-7-20(8-6-16)30-27-31-23-10-12-33(4)24(23)26(32-27)34-25-17(2)13-19(14-18(25)3)21-9-11-29-15-22(21)28/h5-15H,1-4H3,(H,30,31,32)
InChIKeyFZRFAAVKZWLBJE-UHFFFAOYSA-N
XLogP7.14
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 70937495) is 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine is Cc1ccc(Nc2nc(Oc3c(C)cc(-c4ccncc4Cl)cc3C)c3c(ccn3C)n2)cc1.
What is the InChIKey of 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is FZRFAAVKZWLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-16-5-7-20(8-6-16)30-27-31-23-10-12-33(4)24(23)26(32-27)34-25-17(2)13-19(14-18(25)3)21-9-11-29-15-22(21)28/h5-15H,1-4H3,(H,30,31,32).
What are the key properties of 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine?
4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 469.98 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70937495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).