4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane

C22H28F3N7O2 — CID 143949167

IUPAC4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane
SMILESCC.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCCC(=O)N1CCC(N)C1
InChIInChI=1S/C20H22F3N7O2.C2H6/c21-20(22,23)32-16-4-2-1-3-13(16)10-27-19-28-11-14(9-24)18(29-19)26-7-5-17(31)30-8-6-15(25)12-30;1-2/h1-4,11,15H,5-8,10,12,25H2,(H2,26,27,28,29);1-2H3
InChIKeyRLDOTSMUFKPKLZ-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.25
Rot. Bonds8

About 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane

4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane (PubChem CID 143949167) has the molecular formula C22H28F3N7O2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane.

Molecular Properties

Compound Name4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane
PubChem CID143949167
Molecular FormulaC22H28F3N7O2
Molecular Weight479.51 g/mol
Exact Mass479.23
IUPAC Name4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane
SMILESCC.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCCC(=O)N1CCC(N)C1
InChIInChI=1S/C20H22F3N7O2.C2H6/c21-20(22,23)32-16-4-2-1-3-13(16)10-27-19-28-11-14(9-24)18(29-19)26-7-5-17(31)30-8-6-15(25)12-30;1-2/h1-4,11,15H,5-8,10,12,25H2,(H2,26,27,28,29);1-2H3
InChIKeyRLDOTSMUFKPKLZ-UHFFFAOYSA-N
XLogP3.25
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate
CID 58325280
4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 87791813
tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
CID 58324752
4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 25167442
1-[(1R,3S)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]pyrrolidine-2-carboxylic acid
CID 67182783
4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
CID 58325080
4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 46182011
tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
CID 58324726
4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324864
N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
CID 143949226
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 124613138
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane?
The IUPAC name of 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane (CID 143949167) is 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane.
What is the SMILES notation for 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane?
The canonical SMILES for 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane is CC.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCCC(=O)N1CCC(N)C1.
What is the InChIKey of 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane?
The InChIKey is RLDOTSMUFKPKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2.C2H6/c21-20(22,23)32-16-4-2-1-3-13(16)10-27-19-28-11-14(9-24)18(29-19)26-7-5-17(31)30-8-6-15(25)12-30;1-2/h1-4,11,15H,5-8,10,12,25H2,(H2,26,27,28,29);1-2H3.
What are the key properties of 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane?
4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane has a molecular weight of 479.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane is sourced from PubChem (CID 143949167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).