2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H20ClF4N7 — CID 69281778

IUPAC2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCN1CCC(n2ncc(Nc3ncc(C(F)(F)F)c(NC)n3)c2Cl)C(F)C1
InChIInChI=1S/C16H20ClF4N7/c1-3-27-5-4-12(10(18)8-27)28-13(17)11(7-24-28)25-15-23-6-9(16(19,20)21)14(22-2)26-15/h6-7,10,12H,3-5,8H2,1-2H3,(H2,22,23,25,26)
InChIKeyAJOLUFNTIPATNW-UHFFFAOYSA-N
MW421.83 g/mol
LogP3.74
Rot. Bonds5

About 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69281778) has the molecular formula C16H20ClF4N7 and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69281778
Molecular FormulaC16H20ClF4N7
Molecular Weight421.83 g/mol
Exact Mass421.14
IUPAC Name2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCN1CCC(n2ncc(Nc3ncc(C(F)(F)F)c(NC)n3)c2Cl)C(F)C1
InChIInChI=1S/C16H20ClF4N7/c1-3-27-5-4-12(10(18)8-27)28-13(17)11(7-24-28)25-15-23-6-9(16(19,20)21)14(22-2)26-15/h6-7,10,12H,3-5,8H2,1-2H3,(H2,22,23,25,26)
InChIKeyAJOLUFNTIPATNW-UHFFFAOYSA-N
XLogP3.74
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146292958
2-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-1-ol
CID 69281620
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
2-N-[5-chloro-1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374404
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
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-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 168797033
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
4-N-methyl-2-N-[5-methyl-1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374320
2-N-[1-(3-fluorooxan-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90010489

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69281778) is 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCN1CCC(n2ncc(Nc3ncc(C(F)(F)F)c(NC)n3)c2Cl)C(F)C1.
What is the InChIKey of 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is AJOLUFNTIPATNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF4N7/c1-3-27-5-4-12(10(18)8-27)28-13(17)11(7-24-28)25-15-23-6-9(16(19,20)21)14(22-2)26-15/h6-7,10,12H,3-5,8H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 421.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69281778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).