7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C24H23ClN4O — CID 46240646

IUPAC7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NC4CCOCC4)ncnc32)cc1Cl
InChIInChI=1S/C24H23ClN4O/c1-16-7-8-19(13-21(16)25)29-14-20(17-5-3-2-4-6-17)22-23(26-15-27-24(22)29)28-18-9-11-30-12-10-18/h2-8,13-15,18H,9-12H2,1H3,(H,26,27,28)
InChIKeyAXWQIFAVOKUTQK-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.64
Rot. Bonds4

About 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46240646) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46240646
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC Name7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(NC4CCOCC4)ncnc32)cc1Cl
InChIInChI=1S/C24H23ClN4O/c1-16-7-8-19(13-21(16)25)29-14-20(17-5-3-2-4-6-17)22-23(26-15-27-24(22)29)28-18-9-11-30-12-10-18/h2-8,13-15,18H,9-12H2,1H3,(H,26,27,28)
InChIKeyAXWQIFAVOKUTQK-UHFFFAOYSA-N
XLogP5.64
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-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 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 46240646) is 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(-n2cc(-c3ccccc3)c3c(NC4CCOCC4)ncnc32)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AXWQIFAVOKUTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O/c1-16-7-8-19(13-21(16)25)29-14-20(17-5-3-2-4-6-17)22-23(26-15-27-24(22)29)28-18-9-11-30-12-10-18/h2-8,13-15,18H,9-12H2,1H3,(H,26,27,28).
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 418.93 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46240646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).