methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate

C18H23F3N6O2 — CID 145419864

IUPACmethyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate
SMILESCCC(C)(C(=O)OC)c1cc(Nc2ncc(C(F)(F)F)c(NC)n2)n(C2CC2)n1
InChIInChI=1S/C18H23F3N6O2/c1-5-17(2,15(28)29-4)12-8-13(27(26-12)10-6-7-10)24-16-23-9-11(18(19,20)21)14(22-3)25-16/h8-10H,5-7H2,1-4H3,(H2,22,23,24,25)
InChIKeyYGKLKARWIGYFFP-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.65
Rot. Bonds7

About methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate

methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate (PubChem CID 145419864) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate
PubChem CID145419864
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Namemethyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate
SMILESCCC(C)(C(=O)OC)c1cc(Nc2ncc(C(F)(F)F)c(NC)n2)n(C2CC2)n1
InChIInChI=1S/C18H23F3N6O2/c1-5-17(2,15(28)29-4)12-8-13(27(26-12)10-6-7-10)24-16-23-9-11(18(19,20)21)14(22-3)25-16/h8-10H,5-7H2,1-4H3,(H2,22,23,24,25)
InChIKeyYGKLKARWIGYFFP-UHFFFAOYSA-N
XLogP3.65
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate with MolForge

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Related Compounds

2-N-(2-cyclopropyl-5-methylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165042689
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
4-N-methyl-2-N-[5-methyl-1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374320
2-N-[1-cyclopropyl-3-[1-(triazol-2-yl)cyclopropyl]pyrazol-5-yl]-4-N-(1,1,2,2,2-pentadeuterioethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 176936440
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
2-N-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162606931
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
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
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate?
The IUPAC name of methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate (CID 145419864) is methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate?
The canonical SMILES for methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate is CCC(C)(C(=O)OC)c1cc(Nc2ncc(C(F)(F)F)c(NC)n2)n(C2CC2)n1.
What is the InChIKey of methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate?
The InChIKey is YGKLKARWIGYFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-5-17(2,15(28)29-4)12-8-13(27(26-12)10-6-7-10)24-16-23-9-11(18(19,20)21)14(22-3)25-16/h8-10H,5-7H2,1-4H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate?
methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate has a molecular weight of 412.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate is sourced from PubChem (CID 145419864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).