2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

C20H21F3N6O2 — CID 175129143

IUPAC2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESCc1c(Nc2ncc(C(F)(F)F)c(Nc3ccccc3O)n2)cnn1C1CCOCC1
InChIInChI=1S/C20H21F3N6O2/c1-12-16(11-25-29(12)13-6-8-31-9-7-13)27-19-24-10-14(20(21,22)23)18(28-19)26-15-4-2-3-5-17(15)30/h2-5,10-11,13,30H,6-9H2,1H3,(H2,24,26,27,28)
InChIKeyHQYALAHLHBRHLB-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.54
Rot. Bonds5

About 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (PubChem CID 175129143) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
PubChem CID175129143
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESCc1c(Nc2ncc(C(F)(F)F)c(Nc3ccccc3O)n2)cnn1C1CCOCC1
InChIInChI=1S/C20H21F3N6O2/c1-12-16(11-25-29(12)13-6-8-31-9-7-13)27-19-24-10-14(20(21,22)23)18(28-19)26-15-4-2-3-5-17(15)30/h2-5,10-11,13,30H,6-9H2,1H3,(H2,24,26,27,28)
InChIKeyHQYALAHLHBRHLB-UHFFFAOYSA-N
XLogP4.54
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol with MolForge

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Related Compounds

2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]quinazolin-2-amine
CID 166296665
4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943577
5-chloro-4-methoxy-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 69281706
4-N-methyl-2-N-[5-methyl-1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374320
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
6-methyl-2-N-[5-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 131984442
4-N-ethyl-2-N-[5-methyl-1-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-6-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166596514
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000
7-N-(cyclopropylmethyl)-6-fluoro-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrido[2,3-d]pyrimidine-2,7-diamine
CID 162748230
4-N-cyclopropyl-2-N-(1-cyclopropylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597579
4-N-methyl-2-N-[5-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093112

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (CID 175129143) is 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is Cc1c(Nc2ncc(C(F)(F)F)c(Nc3ccccc3O)n2)cnn1C1CCOCC1.
What is the InChIKey of 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The InChIKey is HQYALAHLHBRHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-12-16(11-25-29(12)13-6-8-31-9-7-13)27-19-24-10-14(20(21,22)23)18(28-19)26-15-4-2-3-5-17(15)30/h2-5,10-11,13,30H,6-9H2,1H3,(H2,24,26,27,28).
What are the key properties of 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol has a molecular weight of 434.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 175129143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).