5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

C25H24FN7O2 — CID 126962281

IUPAC5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOCCCN(c1nc(Nc2cccc(-c3ocnc3C)c2)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C25H24FN7O2/c1-16-23(35-15-28-16)17-6-3-7-18(12-17)30-25-27-14-20(26)24(31-25)33(10-5-11-34-2)22-9-4-8-21-19(22)13-29-32-21/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,29,32)(H,27,30,31)
InChIKeyIDCXPLSSQFMHJO-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.37
Rot. Bonds9

About 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 126962281) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID126962281
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOCCCN(c1nc(Nc2cccc(-c3ocnc3C)c2)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C25H24FN7O2/c1-16-23(35-15-28-16)17-6-3-7-18(12-17)30-25-27-14-20(26)24(31-25)33(10-5-11-34-2)22-9-4-8-21-19(22)13-29-32-21/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,29,32)(H,27,30,31)
InChIKeyIDCXPLSSQFMHJO-UHFFFAOYSA-N
XLogP5.37
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (CID 126962281) is 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is COCCCN(c1nc(Nc2cccc(-c3ocnc3C)c2)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is IDCXPLSSQFMHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-16-23(35-15-28-16)17-6-3-7-18(12-17)30-25-27-14-20(26)24(31-25)33(10-5-11-34-2)22-9-4-8-21-19(22)13-29-32-21/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,29,32)(H,27,30,31).
What are the key properties of 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 473.51 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(1H-indazol-4-yl)-4-N-(3-methoxypropyl)-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126962281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).