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

C18H26F3N7O — CID 174690384

IUPAC2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
SMILESCCCCCC(C)(C(N)=O)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIInChI=1S/C18H26F3N7O/c1-5-6-7-8-17(3,15(22)29)28-11(2)13(10-25-28)26-16-24-9-12(18(19,20)21)14(23-4)27-16/h9-10H,5-8H2,1-4H3,(H2,22,29)(H2,23,24,26,27)
InChIKeyBNSGAOUFOQCHLY-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.57
Rot. Bonds9

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

2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide (PubChem CID 174690384) has the molecular formula C18H26F3N7O and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide.

Molecular Properties

Compound Name2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
PubChem CID174690384
Molecular FormulaC18H26F3N7O
Molecular Weight413.45 g/mol
Exact Mass413.22
IUPAC Name2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
SMILESCCCCCC(C)(C(N)=O)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIInChI=1S/C18H26F3N7O/c1-5-6-7-8-17(3,15(22)29)28-11(2)13(10-25-28)26-16-24-9-12(18(19,20)21)14(23-4)27-16/h9-10H,5-8H2,1-4H3,(H2,22,29)(H2,23,24,26,27)
InChIKeyBNSGAOUFOQCHLY-UHFFFAOYSA-N
XLogP3.57
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
2-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-1-ol
CID 69281620
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69093010
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
2-N-[1-[(2R)-2-(difluoromethoxy)propyl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374813
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 126536023
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
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-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide?
The IUPAC name of 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide (CID 174690384) is 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide.
What is the SMILES notation for 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide?
The canonical SMILES for 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide is CCCCCC(C)(C(N)=O)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C.
What is the InChIKey of 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide?
The InChIKey is BNSGAOUFOQCHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7O/c1-5-6-7-8-17(3,15(22)29)28-11(2)13(10-25-28)26-16-24-9-12(18(19,20)21)14(23-4)27-16/h9-10H,5-8H2,1-4H3,(H2,22,29)(H2,23,24,26,27).
What are the key properties of 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide?
2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide has a molecular weight of 413.45 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide is sourced from PubChem (CID 174690384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).