2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

C15H18F3N7 — CID 69093123

IUPAC2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cnn(CC(C)(C)C#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H18F3N7/c1-9-11(6-22-25(9)8-14(2,3)7-19)23-13-21-5-10(15(16,17)18)12(20-4)24-13/h5-6H,8H2,1-4H3,(H2,20,21,23,24)
InChIKeyPDISIGKAKURBGN-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.34
Rot. Bonds5

About 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (PubChem CID 69093123) has the molecular formula C15H18F3N7 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
PubChem CID69093123
Molecular FormulaC15H18F3N7
Molecular Weight353.35 g/mol
Exact Mass353.16
IUPAC Name2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cnn(CC(C)(C)C#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H18F3N7/c1-9-11(6-22-25(9)8-14(2,3)7-19)23-13-21-5-10(15(16,17)18)12(20-4)24-13/h5-6H,8H2,1-4H3,(H2,20,21,23,24)
InChIKeyPDISIGKAKURBGN-UHFFFAOYSA-N
XLogP3.34
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Dnl-201
CID 69093374
2-Methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69092949
3-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67814206
2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
3-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67818467
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69083959
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (CID 69093123) is 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is CNc1nc(Nc2cnn(CC(C)(C)C#N)c2C)ncc1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is PDISIGKAKURBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N7/c1-9-11(6-22-25(9)8-14(2,3)7-19)23-13-21-5-10(15(16,17)18)12(20-4)24-13/h5-6H,8H2,1-4H3,(H2,20,21,23,24).
What are the key properties of 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile has a molecular weight of 353.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 69093123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).