6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H14ClN5 — CID 21262612

IUPAC6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C18H14ClN5/c19-12-2-1-3-14(8-12)23-17-15-9-16(24-18(15)22-10-21-17)11-4-6-13(20)7-5-11/h1-10H,20H2,(H2,21,22,23,24)
InChIKeyUZDFIMXOVIIKQO-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.60
Rot. Bonds3

About 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 21262612) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID21262612
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C18H14ClN5/c19-12-2-1-3-14(8-12)23-17-15-9-16(24-18(15)22-10-21-17)11-4-6-13(20)7-5-11/h1-10H,20H2,(H2,21,22,23,24)
InChIKeyUZDFIMXOVIIKQO-UHFFFAOYSA-N
XLogP4.60
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 21262612) is 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)cc1.
What is the InChIKey of 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UZDFIMXOVIIKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c19-12-2-1-3-14(8-12)23-17-15-9-16(24-18(15)22-10-21-17)11-4-6-13(20)7-5-11/h1-10H,20H2,(H2,21,22,23,24).
What are the key properties of 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 335.80 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21262612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).