6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine

C21H21F2N7 — CID 163700781

IUPAC6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine
SMILESCc1cc(C(C)F)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)n1
InChIInChI=1S/C21H21F2N7/c1-12-9-17(14(3)22)30(27-12)19-10-18(24-11-25-19)26-21-13(2)20(29(4)28-21)15-5-7-16(23)8-6-15/h5-11,14H,1-4H3,(H,24,25,26,28)
InChIKeyKAUIUPFCBZKGAM-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.59
Rot. Bonds5

About 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine

6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine (PubChem CID 163700781) has the molecular formula C21H21F2N7 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine
PubChem CID163700781
Molecular FormulaC21H21F2N7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine
SMILESCc1cc(C(C)F)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)n1
InChIInChI=1S/C21H21F2N7/c1-12-9-17(14(3)22)30(27-12)19-10-18(24-11-25-19)26-21-13(2)20(29(4)28-21)15-5-7-16(23)8-6-15/h5-11,14H,1-4H3,(H,24,25,26,28)
InChIKeyKAUIUPFCBZKGAM-UHFFFAOYSA-N
XLogP4.59
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile
CID 134440765
4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile
CID 134440310
2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
CID 134440841
N-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
CID 142754035
4-[3-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzonitrile
CID 134440349
1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-N,N,3,5-tetramethylpyrazole-4-carboxamide
CID 142754166
[3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone
CID 134440680
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]pyrimidin-4-amine
CID 134440006
[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone
CID 134440464
6-(3,5-dimethylpyrazol-1-yl)-N-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-amine
CID 134439990
N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
CID 134440183
[1-[6-[[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-ethoxymethanol
CID 166894770

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine (CID 163700781) is 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine is Cc1cc(C(C)F)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)n1.
What is the InChIKey of 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is KAUIUPFCBZKGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7/c1-12-9-17(14(3)22)30(27-12)19-10-18(24-11-25-19)26-21-13(2)20(29(4)28-21)15-5-7-16(23)8-6-15/h5-11,14H,1-4H3,(H,24,25,26,28).
What are the key properties of 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine?
6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 409.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-fluoroethyl)-3-methylpyrazol-1-yl]-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 163700781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).