4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

C25H25F3N6O — CID 10435356

IUPAC4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(Nc2nccc(-c3cn(CCN(C)C)nc3-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C25H25F3N6O/c1-33(2)13-14-34-16-21(23(32-34)17-7-9-18(10-8-17)25(26,27)28)22-11-12-29-24(31-22)30-19-5-4-6-20(15-19)35-3/h4-12,15-16H,13-14H2,1-3H3,(H,29,30,31)
InChIKeyFSGMYGXPRYLTGG-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.34
Rot. Bonds8

About 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 10435356) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID10435356
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(Nc2nccc(-c3cn(CCN(C)C)nc3-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C25H25F3N6O/c1-33(2)13-14-34-16-21(23(32-34)17-7-9-18(10-8-17)25(26,27)28)22-11-12-29-24(31-22)30-19-5-4-6-20(15-19)35-3/h4-12,15-16H,13-14H2,1-3H3,(H,29,30,31)
InChIKeyFSGMYGXPRYLTGG-UHFFFAOYSA-N
XLogP5.34
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (CID 10435356) is 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is COc1cccc(Nc2nccc(-c3cn(CCN(C)C)nc3-c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is FSGMYGXPRYLTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-33(2)13-14-34-16-21(23(32-34)17-7-9-18(10-8-17)25(26,27)28)22-11-12-29-24(31-22)30-19-5-4-6-20(15-19)35-3/h4-12,15-16H,13-14H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 482.51 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 10435356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).