4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol

C18H14F3N7O — CID 137177870

IUPAC4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol
SMILESCc1nccc(Nc2nc(-c3nn(CC(F)(F)F)c4ccccc34)ncc2O)n1
InChIInChI=1S/C18H14F3N7O/c1-10-22-7-6-14(24-10)25-16-13(29)8-23-17(26-16)15-11-4-2-3-5-12(11)28(27-15)9-18(19,20)21/h2-8,29H,9H2,1H3,(H,22,23,24,25,26)
InChIKeyKOAPTXAWCZWHCJ-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.60
Rot. Bonds4

About 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol

4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol (PubChem CID 137177870) has the molecular formula C18H14F3N7O and a molecular weight of 401.35 g/mol. Its IUPAC name is 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol.

Molecular Properties

Compound Name4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol
PubChem CID137177870
Molecular FormulaC18H14F3N7O
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol
SMILESCc1nccc(Nc2nc(-c3nn(CC(F)(F)F)c4ccccc34)ncc2O)n1
InChIInChI=1S/C18H14F3N7O/c1-10-22-7-6-14(24-10)25-16-13(29)8-23-17(26-16)15-11-4-2-3-5-12(11)28(27-15)9-18(19,20)21/h2-8,29H,9H2,1H3,(H,22,23,24,25,26)
InChIKeyKOAPTXAWCZWHCJ-UHFFFAOYSA-N
XLogP3.60
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol?
The IUPAC name of 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol (CID 137177870) is 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol.
What is the SMILES notation for 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol?
The canonical SMILES for 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol is Cc1nccc(Nc2nc(-c3nn(CC(F)(F)F)c4ccccc34)ncc2O)n1.
What is the InChIKey of 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol?
The InChIKey is KOAPTXAWCZWHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O/c1-10-22-7-6-14(24-10)25-16-13(29)8-23-17(26-16)15-11-4-2-3-5-12(11)28(27-15)9-18(19,20)21/h2-8,29H,9H2,1H3,(H,22,23,24,25,26).
What are the key properties of 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol?
4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol has a molecular weight of 401.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrimidin-4-yl)amino]-2-[1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrimidin-5-ol is sourced from PubChem (CID 137177870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).