5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine

C17H18FN5 — CID 142670010

IUPAC5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine
SMILESCC(C)c1ccc(Nc2nc(Nn3cccc3)ncc2F)cc1
InChIInChI=1S/C17H18FN5/c1-12(2)13-5-7-14(8-6-13)20-16-15(18)11-19-17(21-16)22-23-9-3-4-10-23/h3-12H,1-2H3,(H2,19,20,21,22)
InChIKeyWGWABCXLJPMJOI-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.16
Rot. Bonds5

About 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine

5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine (PubChem CID 142670010) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine
PubChem CID142670010
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine
SMILESCC(C)c1ccc(Nc2nc(Nn3cccc3)ncc2F)cc1
InChIInChI=1S/C17H18FN5/c1-12(2)13-5-7-14(8-6-13)20-16-15(18)11-19-17(21-16)22-23-9-3-4-10-23/h3-12H,1-2H3,(H2,19,20,21,22)
InChIKeyWGWABCXLJPMJOI-UHFFFAOYSA-N
XLogP4.16
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine (CID 142670010) is 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine is CC(C)c1ccc(Nc2nc(Nn3cccc3)ncc2F)cc1.
What is the InChIKey of 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
The InChIKey is WGWABCXLJPMJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c1-12(2)13-5-7-14(8-6-13)20-16-15(18)11-19-17(21-16)22-23-9-3-4-10-23/h3-12H,1-2H3,(H2,19,20,21,22).
What are the key properties of 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine has a molecular weight of 311.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(4-propan-2-ylphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 142670010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).