4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

C27H30F3N5 — CID 135292954

IUPAC4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=C(N)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H30F3N5/c1-18(31)16-22-5-3-2-4-19(22)8-11-25-24(27(28,29)30)17-33-26(35-25)34-23-9-6-20(7-10-23)21-12-14-32-15-13-21/h2-7,9-10,17,21,32H,1,8,11-16,31H2,(H,33,34,35)
InChIKeyKNQZBXPIZLOKAD-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.51
Rot. Bonds8

About 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135292954) has the molecular formula C27H30F3N5 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135292954
Molecular FormulaC27H30F3N5
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=C(N)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H30F3N5/c1-18(31)16-22-5-3-2-4-19(22)8-11-25-24(27(28,29)30)17-33-26(35-25)34-23-9-6-20(7-10-23)21-12-14-32-15-13-21/h2-7,9-10,17,21,32H,1,8,11-16,31H2,(H,33,34,35)
InChIKeyKNQZBXPIZLOKAD-UHFFFAOYSA-N
XLogP5.51
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[2-[4-(azetidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 73054869
ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide
CID 144572148
3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid
CID 90007906
2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157250754
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 71229344
CID 90049683
CID 90049683
2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
CID 161007880
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 144903522
2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 123888967
2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 118325444
2-[2-[2-[2-[[1-(1-ethylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 118325495

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 135292954) is 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is C=C(N)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KNQZBXPIZLOKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5/c1-18(31)16-22-5-3-2-4-19(22)8-11-25-24(27(28,29)30)17-33-26(35-25)34-23-9-6-20(7-10-23)21-12-14-32-15-13-21/h2-7,9-10,17,21,32H,1,8,11-16,31H2,(H,33,34,35).
What are the key properties of 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 481.57 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-aminoprop-2-enyl)phenyl]ethyl]-N-(4-piperidin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135292954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).