1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C13H16ClF3N6O — CID 69281457

IUPAC1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N6O/c1-12(2,24)6-23-9(14)8(5-20-23)21-11-19-4-7(13(15,16)17)10(18-3)22-11/h4-5,24H,6H2,1-3H3,(H2,18,19,21,22)
InChIKeyIKBCWJODRQLGHR-UHFFFAOYSA-N
MW364.76 g/mol
LogP2.90
Rot. Bonds5

About 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 69281457) has the molecular formula C13H16ClF3N6O and a molecular weight of 364.76 g/mol. Its IUPAC name is 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID69281457
Molecular FormulaC13H16ClF3N6O
Molecular Weight364.76 g/mol
Exact Mass364.10
IUPAC Name1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N6O/c1-12(2,24)6-23-9(14)8(5-20-23)21-11-19-4-7(13(15,16)17)10(18-3)22-11/h4-5,24H,6H2,1-3H3,(H2,18,19,21,22)
InChIKeyIKBCWJODRQLGHR-UHFFFAOYSA-N
XLogP2.90
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Related Compounds

Gne-9605
CID 76328936
2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
1-[5-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile
CID 67818622
4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281543
2-N-[3-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191207
1-[[5-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]cyclopropan-1-ol
CID 72190275
2-N-[3-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190278
2-N-[3-chloro-1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190279
US9932325, Example 28
CID 132244618
US9932325, Example 98
CID 132244662
US9932325, Example 202
CID 132244677

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 69281457) is 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is IKBCWJODRQLGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N6O/c1-12(2,24)6-23-9(14)8(5-20-23)21-11-19-4-7(13(15,16)17)10(18-3)22-11/h4-5,24H,6H2,1-3H3,(H2,18,19,21,22).
What are the key properties of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 364.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 69281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).