N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C26H32Cl2F3N5 — CID 153418325

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1CC(N2CCC[C@H](C3CN(c4nc(N[C@H](C)c5ccc(Cl)cc5Cl)cc(C(F)(F)F)n4)C3)C2)C1
InChIInChI=1S/C26H32Cl2F3N5/c1-15-8-20(9-15)35-7-3-4-17(12-35)18-13-36(14-18)25-33-23(26(29,30)31)11-24(34-25)32-16(2)21-6-5-19(27)10-22(21)28/h5-6,10-11,15-18,20H,3-4,7-9,12-14H2,1-2H3,(H,32,33,34)/t15?,16-,17+,20?/m1/s1
InChIKeyPNALXIXVFBAZDP-RXCRORICSA-N
MW542.48 g/mol
LogP6.92
Rot. Bonds6

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 153418325) has the molecular formula C26H32Cl2F3N5 and a molecular weight of 542.48 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID153418325
Molecular FormulaC26H32Cl2F3N5
Molecular Weight542.48 g/mol
Exact Mass541.20
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1CC(N2CCC[C@H](C3CN(c4nc(N[C@H](C)c5ccc(Cl)cc5Cl)cc(C(F)(F)F)n4)C3)C2)C1
InChIInChI=1S/C26H32Cl2F3N5/c1-15-8-20(9-15)35-7-3-4-17(12-35)18-13-36(14-18)25-33-23(26(29,30)31)11-24(34-25)32-16(2)21-6-5-19(27)10-22(21)28/h5-6,10-11,15-18,20H,3-4,7-9,12-14H2,1-2H3,(H,32,33,34)/t15?,16-,17+,20?/m1/s1
InChIKeyPNALXIXVFBAZDP-RXCRORICSA-N
XLogP6.92
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(2-hydroxypropan-2-yl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139356366
3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344127
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134341449
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 155244352
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 155244359
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoro-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344067
3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 175076140
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344183
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344187
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 158117435
3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344175
2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617170

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 153418325) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine is CC1CC(N2CCC[C@H](C3CN(c4nc(N[C@H](C)c5ccc(Cl)cc5Cl)cc(C(F)(F)F)n4)C3)C2)C1.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PNALXIXVFBAZDP-RXCRORICSA-N. The full InChI is InChI=1S/C26H32Cl2F3N5/c1-15-8-20(9-15)35-7-3-4-17(12-35)18-13-36(14-18)25-33-23(26(29,30)31)11-24(34-25)32-16(2)21-6-5-19(27)10-22(21)28/h5-6,10-11,15-18,20H,3-4,7-9,12-14H2,1-2H3,(H,32,33,34)/t15?,16-,17+,20?/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 542.48 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 153418325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).