4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine

C17H20F2N4 — CID 95893622

IUPAC4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine
SMILESNc1nccc(N2CCC[C@H](CCc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H20F2N4/c18-14-6-5-12(10-15(14)19)3-4-13-2-1-9-23(11-13)16-7-8-21-17(20)22-16/h5-8,10,13H,1-4,9,11H2,(H2,20,21,22)/t13-/m1/s1
InChIKeyVPAANPBBSGZASV-CYBMUJFWSA-N
MW318.37 g/mol
LogP3.19
Rot. Bonds4

About 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine

4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine (PubChem CID 95893622) has the molecular formula C17H20F2N4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine
PubChem CID95893622
Molecular FormulaC17H20F2N4
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine
SMILESNc1nccc(N2CCC[C@H](CCc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H20F2N4/c18-14-6-5-12(10-15(14)19)3-4-13-2-1-9-23(11-13)16-7-8-21-17(20)22-16/h5-8,10,13H,1-4,9,11H2,(H2,20,21,22)/t13-/m1/s1
InChIKeyVPAANPBBSGZASV-CYBMUJFWSA-N
XLogP3.19
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine
CID 56896230
4-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-2-amine
CID 59631602
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42298601
4-[3-(dimethylamino)piperidin-1-yl]pyrimidin-2-amine
CID 80856327
4-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-2-amine
CID 80845282
4-(azetidin-1-yl)pyrimidin-2-amine
CID 118975953
N-[[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]methyl]furan-2-carboxamide
CID 131910940
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
2-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 103761496
3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
CID 45231607
3-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
CID 42522293
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 95562692

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine (CID 95893622) is 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine is Nc1nccc(N2CCC[C@H](CCc3ccc(F)c(F)c3)C2)n1.
What is the InChIKey of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine?
The InChIKey is VPAANPBBSGZASV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20F2N4/c18-14-6-5-12(10-15(14)19)3-4-13-2-1-9-23(11-13)16-7-8-21-17(20)22-16/h5-8,10,13H,1-4,9,11H2,(H2,20,21,22)/t13-/m1/s1.
What are the key properties of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine?
4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine has a molecular weight of 318.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 95893622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).