[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol

C18H16N6O — CID 52944677

IUPAC[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C18H16N6O/c25-11-12-3-1-4-13(9-12)21-18-19-8-7-17(23-18)22-15-5-2-6-16-14(15)10-20-24-16/h1-10,25H,11H2,(H,20,24)(H2,19,21,22,23)
InChIKeyCJTMOSFXPIKVIP-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.33
Rot. Bonds5

About [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol

[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 52944677) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID52944677
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C18H16N6O/c25-11-12-3-1-4-13(9-12)21-18-19-8-7-17(23-18)22-15-5-2-6-16-14(15)10-20-24-16/h1-10,25H,11H2,(H,20,24)(H2,19,21,22,23)
InChIKeyCJTMOSFXPIKVIP-UHFFFAOYSA-N
XLogP3.33
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol (CID 52944677) is [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol is OCc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is CJTMOSFXPIKVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c25-11-12-3-1-4-13(9-12)21-18-19-8-7-17(23-18)22-15-5-2-6-16-14(15)10-20-24-16/h1-10,25H,11H2,(H,20,24)(H2,19,21,22,23).
What are the key properties of [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol?
[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 332.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 52944677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).