5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine

C16H23FN6 — CID 128997312

IUPAC5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1ncc(F)cn1
InChIInChI=1S/C16H23FN6/c1-21-6-4-5-12(15(21)13-7-20-23(3)11-13)10-22(2)16-18-8-14(17)9-19-16/h7-9,11-12,15H,4-6,10H2,1-3H3/t12-,15+/m0/s1
InChIKeyNCFVOERVIFKKEV-SWLSCSKDSA-N
MW318.40 g/mol
LogP1.87
Rot. Bonds4

About 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine

5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 128997312) has the molecular formula C16H23FN6 and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine
PubChem CID128997312
Molecular FormulaC16H23FN6
Molecular Weight318.40 g/mol
Exact Mass318.20
IUPAC Name5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1ncc(F)cn1
InChIInChI=1S/C16H23FN6/c1-21-6-4-5-12(15(21)13-7-20-23(3)11-13)10-22(2)16-18-8-14(17)9-19-16/h7-9,11-12,15H,4-6,10H2,1-3H3/t12-,15+/m0/s1
InChIKeyNCFVOERVIFKKEV-SWLSCSKDSA-N
XLogP1.87
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine (CID 128997312) is 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine is CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1ncc(F)cn1.
What is the InChIKey of 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is NCFVOERVIFKKEV-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H23FN6/c1-21-6-4-5-12(15(21)13-7-20-23(3)11-13)10-22(2)16-18-8-14(17)9-19-16/h7-9,11-12,15H,4-6,10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine?
5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 318.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 128997312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).