N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline

C20H18N4 — CID 134547773

IUPACN-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline
SMILESCNc1cccc(-c2ncnc3[nH]cc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C20H18N4/c1-13-6-8-14(9-7-13)17-11-22-20-18(17)19(23-12-24-20)15-4-3-5-16(10-15)21-2/h3-12,21H,1-2H3,(H,22,23,24)
InChIKeyWGDCLIJVIWJTDU-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.64
Rot. Bonds3

About N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline

N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline (PubChem CID 134547773) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline.

Molecular Properties

Compound NameN-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline
PubChem CID134547773
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC NameN-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline
SMILESCNc1cccc(-c2ncnc3[nH]cc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C20H18N4/c1-13-6-8-14(9-7-13)17-11-22-20-18(17)19(23-12-24-20)15-4-3-5-16(10-15)21-2/h3-12,21H,1-2H3,(H,22,23,24)
InChIKeyWGDCLIJVIWJTDU-UHFFFAOYSA-N
XLogP4.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline?
The IUPAC name of N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline (CID 134547773) is N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline.
What is the SMILES notation for N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline?
The canonical SMILES for N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline is CNc1cccc(-c2ncnc3[nH]cc(-c4ccc(C)cc4)c23)c1.
What is the InChIKey of N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline?
The InChIKey is WGDCLIJVIWJTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c1-13-6-8-14(9-7-13)17-11-22-20-18(17)19(23-12-24-20)15-4-3-5-16(10-15)21-2/h3-12,21H,1-2H3,(H,22,23,24).
What are the key properties of N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline?
N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline has a molecular weight of 314.39 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline is sourced from PubChem (CID 134547773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).