N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

C20H16ClFN4 — CID 50765490

IUPACN-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncnc(Nc3ccc(Cl)cc3)c12
InChIInChI=1S/C20H16ClFN4/c1-12-13(2)26(17-9-5-15(22)6-10-17)20-18(12)19(23-11-24-20)25-16-7-3-14(21)4-8-16/h3-11H,1-2H3,(H,23,24,25)
InChIKeyZTQDTHYUFOMZHF-UHFFFAOYSA-N
MW366.83 g/mol
LogP5.57
Rot. Bonds3

About N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 50765490) has the molecular formula C20H16ClFN4 and a molecular weight of 366.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID50765490
Molecular FormulaC20H16ClFN4
Molecular Weight366.83 g/mol
Exact Mass366.10
IUPAC NameN-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncnc(Nc3ccc(Cl)cc3)c12
InChIInChI=1S/C20H16ClFN4/c1-12-13(2)26(17-9-5-15(22)6-10-17)20-18(12)19(23-11-24-20)25-16-7-3-14(21)4-8-16/h3-11H,1-2H3,(H,23,24,25)
InChIKeyZTQDTHYUFOMZHF-UHFFFAOYSA-N
XLogP5.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.83
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 50765490) is N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(-c2ccc(F)cc2)c2ncnc(Nc3ccc(Cl)cc3)c12.
What is the InChIKey of N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZTQDTHYUFOMZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4/c1-12-13(2)26(17-9-5-15(22)6-10-17)20-18(12)19(23-11-24-20)25-16-7-3-14(21)4-8-16/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 366.83 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 50765490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).