1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol

C18H21F3N6O — CID 171597887

IUPAC1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol
SMILESCCNc1nc(Nc2cccc3c2cnn3CC(C)(C)O)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-4-22-15-12(18(19,20)21)9-23-16(26-15)25-13-6-5-7-14-11(13)8-24-27(14)10-17(2,3)28/h5-9,28H,4,10H2,1-3H3,(H2,22,23,25,26)
InChIKeyBZYOQXQANUFQCU-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol

1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol (PubChem CID 171597887) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol
PubChem CID171597887
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol
SMILESCCNc1nc(Nc2cccc3c2cnn3CC(C)(C)O)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-4-22-15-12(18(19,20)21)9-23-16(26-15)25-13-6-5-7-14-11(13)8-24-27(14)10-17(2,3)28/h5-9,28H,4,10H2,1-3H3,(H2,22,23,25,26)
InChIKeyBZYOQXQANUFQCU-UHFFFAOYSA-N
XLogP3.79
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol (CID 171597887) is 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol is CCNc1nc(Nc2cccc3c2cnn3CC(C)(C)O)ncc1C(F)(F)F.
What is the InChIKey of 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is BZYOQXQANUFQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-4-22-15-12(18(19,20)21)9-23-16(26-15)25-13-6-5-7-14-11(13)8-24-27(14)10-17(2,3)28/h5-9,28H,4,10H2,1-3H3,(H2,22,23,25,26).
What are the key properties of 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 394.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 171597887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).