5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine

C21H28F2N4 — CID 95556773

IUPAC5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Nc1ncc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)cn1
InChIInChI=1S/C21H28F2N4/c1-15(2)26-21-24-11-17(12-25-21)14-27-10-4-5-16(13-27)8-9-18-19(22)6-3-7-20(18)23/h3,6-7,11-12,15-16H,4-5,8-10,13-14H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyZRMDVLWMNUDNHP-INIZCTEOSA-N
MW374.48 g/mol
LogP4.42
Rot. Bonds7

About 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine

5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine (PubChem CID 95556773) has the molecular formula C21H28F2N4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
PubChem CID95556773
Molecular FormulaC21H28F2N4
Molecular Weight374.48 g/mol
Exact Mass374.23
IUPAC Name5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Nc1ncc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)cn1
InChIInChI=1S/C21H28F2N4/c1-15(2)26-21-24-11-17(12-25-21)14-27-10-4-5-16(13-27)8-9-18-19(22)6-3-7-20(18)23/h3,6-7,11-12,15-16H,4-5,8-10,13-14H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyZRMDVLWMNUDNHP-INIZCTEOSA-N
XLogP4.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-[[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95455929
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 95562692
2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide
CID 95486417
2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine
CID 95476526
3-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
CID 56914557
2-[2-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethyl]pyridine
CID 95707838
N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95553794
[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 56867801
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 95713505
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493
N-(2-fluorophenyl)-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]propanamide
CID 45194818
[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 129380640

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine (CID 95556773) is 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine is CC(C)Nc1ncc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)cn1.
What is the InChIKey of 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is ZRMDVLWMNUDNHP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28F2N4/c1-15(2)26-21-24-11-17(12-25-21)14-27-10-4-5-16(13-27)8-9-18-19(22)6-3-7-20(18)23/h3,6-7,11-12,15-16H,4-5,8-10,13-14H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine?
5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 374.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 95556773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).