5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C20H18F3N7 — CID 121357944

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)F)n3)c2)cn1
InChIInChI=1S/C20H18F3N7/c1-29-10-15(7-26-29)13-4-3-5-14(6-13)18-24-9-17(16-8-27-30(2)11-16)19(28-18)25-12-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25,28)
InChIKeyNOWCMVVSLQGVBT-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.92
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 121357944) has the molecular formula C20H18F3N7 and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID121357944
Molecular FormulaC20H18F3N7
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)F)n3)c2)cn1
InChIInChI=1S/C20H18F3N7/c1-29-10-15(7-26-29)13-4-3-5-14(6-13)18-24-9-17(16-8-27-30(2)11-16)19(28-18)25-12-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25,28)
InChIKeyNOWCMVVSLQGVBT-UHFFFAOYSA-N
XLogP3.92
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Benzyl-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
CID 219778
3-[1-(2,5-Difluorobenzyl)-1h-Pyrazol-4-Yl]-5-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 71604335
6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 131801461
3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289350
3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289351
N-[(1R)-1-phenylethyl]-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 76322048
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 149818580
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 156138327
3,6-Diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4451672
3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289348
3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289349
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168268870

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 121357944) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)F)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is NOWCMVVSLQGVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7/c1-29-10-15(7-26-29)13-4-3-5-14(6-13)18-24-9-17(16-8-27-30(2)11-16)19(28-18)25-12-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25,28).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 413.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 121357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).