3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol

C17H13FN6O — CID 22060948

IUPAC3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3ccc4cn[nH]c4c3)n2)c1
InChIInChI=1S/C17H13FN6O/c18-14-9-19-17(22-11-2-1-3-13(25)6-11)23-16(14)21-12-5-4-10-8-20-24-15(10)7-12/h1-9,25H,(H,20,24)(H2,19,21,22,23)
InChIKeyBETALXKCFQFNSL-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.68
Rot. Bonds4

About 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol

3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol (PubChem CID 22060948) has the molecular formula C17H13FN6O and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol
PubChem CID22060948
Molecular FormulaC17H13FN6O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3ccc4cn[nH]c4c3)n2)c1
InChIInChI=1S/C17H13FN6O/c18-14-9-19-17(22-11-2-1-3-13(25)6-11)23-16(14)21-12-5-4-10-8-20-24-15(10)7-12/h1-9,25H,(H,20,24)(H2,19,21,22,23)
InChIKeyBETALXKCFQFNSL-UHFFFAOYSA-N
XLogP3.68
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol (CID 22060948) is 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol is Oc1cccc(Nc2ncc(F)c(Nc3ccc4cn[nH]c4c3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol?
The InChIKey is BETALXKCFQFNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O/c18-14-9-19-17(22-11-2-1-3-13(25)6-11)23-16(14)21-12-5-4-10-8-20-24-15(10)7-12/h1-9,25H,(H,20,24)(H2,19,21,22,23).
What are the key properties of 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol?
3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol has a molecular weight of 336.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 22060948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).