N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C26H21ClN4 — CID 4558589

IUPACN-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)c1
InChIInChI=1S/C26H21ClN4/c1-18-7-5-12-22(13-18)31-16-23(20-9-3-2-4-10-20)24-25(29-17-30-26(24)31)28-15-19-8-6-11-21(27)14-19/h2-14,16-17H,15H2,1H3,(H,28,29,30)
InChIKeyZJHSICYATOWUAW-UHFFFAOYSA-N
MW424.94 g/mol
LogP6.66
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4558589) has the molecular formula C26H21ClN4 and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4558589
Molecular FormulaC26H21ClN4
Molecular Weight424.94 g/mol
Exact Mass424.15
IUPAC NameN-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)c1
InChIInChI=1S/C26H21ClN4/c1-18-7-5-12-22(13-18)31-16-23(20-9-3-2-4-10-20)24-25(29-17-30-26(24)31)28-15-19-8-6-11-21(27)14-19/h2-14,16-17H,15H2,1H3,(H,28,29,30)
InChIKeyZJHSICYATOWUAW-UHFFFAOYSA-N
XLogP6.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-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 N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4558589) is N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZJHSICYATOWUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4/c1-18-7-5-12-22(13-18)31-16-23(20-9-3-2-4-10-20)24-25(29-17-30-26(24)31)28-15-19-8-6-11-21(27)14-19/h2-14,16-17H,15H2,1H3,(H,28,29,30).
What are the key properties of N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 424.94 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4558589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).