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

C17H18FN5O — CID 22060323

IUPAC5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine
SMILESCC(C)Oc1ccc(Nc2nc(Nn3cccc3)ncc2F)cc1
InChIInChI=1S/C17H18FN5O/c1-12(2)24-14-7-5-13(6-8-14)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)
InChIKeyKYZINHJEJNBFOA-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.82
Rot. Bonds6

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

5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine (PubChem CID 22060323) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine
PubChem CID22060323
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine
SMILESCC(C)Oc1ccc(Nc2nc(Nn3cccc3)ncc2F)cc1
InChIInChI=1S/C17H18FN5O/c1-12(2)24-14-7-5-13(6-8-14)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)
InChIKeyKYZINHJEJNBFOA-UHFFFAOYSA-N
XLogP3.82
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine (CID 22060323) is 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine is CC(C)Oc1ccc(Nc2nc(Nn3cccc3)ncc2F)cc1.
What is the InChIKey of 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
The InChIKey is KYZINHJEJNBFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-12(2)24-14-7-5-13(6-8-14)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-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine?
5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine has a molecular weight of 327.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(4-propan-2-yloxyphenyl)-2-N-pyrrol-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 22060323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).