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

C26H20ClFN4 — CID 5004320

IUPACN-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C26H20ClFN4/c27-20-8-6-18(7-9-20)14-15-29-25-24-23(19-4-2-1-3-5-19)16-32(26(24)31-17-30-25)22-12-10-21(28)11-13-22/h1-13,16-17H,14-15H2,(H,29,30,31)
InChIKeyVNGFPFAMOUANRR-UHFFFAOYSA-N
MW442.93 g/mol
LogP6.53
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 5004320) has the molecular formula C26H20ClFN4 and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID5004320
Molecular FormulaC26H20ClFN4
Molecular Weight442.93 g/mol
Exact Mass442.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C26H20ClFN4/c27-20-8-6-18(7-9-20)14-15-29-25-24-23(19-4-2-1-3-5-19)16-32(26(24)31-17-30-25)22-12-10-21(28)11-13-22/h1-13,16-17H,14-15H2,(H,29,30,31)
InChIKeyVNGFPFAMOUANRR-UHFFFAOYSA-N
XLogP6.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.93
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 5004320) is N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Fc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(Cl)cc4)ncnc32)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VNGFPFAMOUANRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4/c27-20-8-6-18(7-9-20)14-15-29-25-24-23(19-4-2-1-3-5-19)16-32(26(24)31-17-30-25)22-12-10-21(28)11-13-22/h1-13,16-17H,14-15H2,(H,29,30,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 442.93 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 5004320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).