methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 167811198

IUPACmethyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN1CCCC(CNc2cc(-c3ccccn3)nc(C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-14-22-17(16-7-3-4-8-20-16)10-18(23-14)21-11-15-6-5-9-24(12-15)13-19(25)26-2;3-2(4,5)1(6)7/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3,(H,21,22,23);(H,6,7)
InChIKeySOEFOUOMSIVACY-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.78
Rot. Bonds6

About methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 167811198) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID167811198
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Namemethyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN1CCCC(CNc2cc(-c3ccccn3)nc(C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-14-22-17(16-7-3-4-8-20-16)10-18(23-14)21-11-15-6-5-9-24(12-15)13-19(25)26-2;3-2(4,5)1(6)7/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3,(H,21,22,23);(H,6,7)
InChIKeySOEFOUOMSIVACY-UHFFFAOYSA-N
XLogP2.78
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-methyl-6-pyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 154859329
1-methyl-4-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]pyrrolidin-2-one
CID 154865732
trans-(1S,2S)-2-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 154869671
methyl 2-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetate
CID 124721465
N-[(5-cyclopropyloxolan-2-yl)methyl]-2-methyl-6-pyridin-2-ylpyrimidin-4-amine
CID 154867733
methyl 2-[[6-(cyclobutylmethylamino)-2-methylpyrimidin-4-yl]amino]acetate
CID 115266861
methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
CID 165429412
2-methyl-N-[[1-(oxan-4-yl)azetidin-2-yl]methyl]-6-pyridin-2-ylpyrimidin-4-amine
CID 154867730
N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
CID 95156695
6-ethyl-2-pyridin-2-yl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine
CID 133302262
2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1-(oxolan-2-yl)ethanol
CID 154866099
2-ethyl-N-(piperidin-4-ylmethyl)-6-pyridin-2-ylpyrimidin-4-amine
CID 56768213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 167811198) is methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is COC(=O)CN1CCCC(CNc2cc(-c3ccccn3)nc(C)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is SOEFOUOMSIVACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c1-14-22-17(16-7-3-4-8-20-16)10-18(23-14)21-11-15-6-5-9-24(12-15)13-19(25)26-2;3-2(4,5)1(6)7/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3,(H,21,22,23);(H,6,7).
What are the key properties of methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167811198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).