1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C25H26F3N5O — CID 86712350

IUPAC1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(N)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C25H26F3N5O/c1-15(29)16-6-9-18(10-7-16)32-23-31-14-20(25(26,27)28)21(33-23)11-8-17-4-2-3-5-19(17)24(12-13-24)22(30)34/h2-7,9-10,14-15H,8,11-13,29H2,1H3,(H2,30,34)(H,31,32,33)
InChIKeyRKNDPXKXUWPXRA-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.56
Rot. Bonds8

About 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 86712350) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID86712350
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(N)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C25H26F3N5O/c1-15(29)16-6-9-18(10-7-16)32-23-31-14-20(25(26,27)28)21(33-23)11-8-17-4-2-3-5-19(17)24(12-13-24)22(30)34/h2-7,9-10,14-15H,8,11-13,29H2,1H3,(H2,30,34)(H,31,32,33)
InChIKeyRKNDPXKXUWPXRA-UHFFFAOYSA-N
XLogP4.56
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Aminoquinazoline amide, 35
CID 25138148
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
Unsubstituted pyrimidine amide, 37
CID 24824046
(1S,2S,3S)-1-fluoro-N-hydroxy-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxamide
CID 72948224
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidin-5-yl)propanamide
CID 9873032
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086078
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
Flt3-IN-12
CID 155668690
N-(4-{5-[4-(butanoylamino)phenyl]pyrimidin-2-yl}phenyl)butanamide
CID 1272696
N-{3-[2-(Cyclopropylamino)quinazolin-6-Yl]-4-Methylphenyl}-3-(Trifluoromethyl)benzamide
CID 71598536

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 86712350) is 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CC(N)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.
What is the InChIKey of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is RKNDPXKXUWPXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-15(29)16-6-9-18(10-7-16)32-23-31-14-20(25(26,27)28)21(33-23)11-8-17-4-2-3-5-19(17)24(12-13-24)22(30)34/h2-7,9-10,14-15H,8,11-13,29H2,1H3,(H2,30,34)(H,31,32,33).
What are the key properties of 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(1-aminoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86712350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).