methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate

C25H28N4O2 — CID 153237233

IUPACmethyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCCc2cc(N(C)c3ncc(C)cn3)ccc21
InChIInChI=1S/C25H28N4O2/c1-17-14-27-25(28-15-17)29(2)21-9-10-22-18(5-4-6-19(22)13-21)7-8-20-16-26-12-11-23(20)24(30)31-3/h9-16,18H,4-8H2,1-3H3/t18-/m0/s1
InChIKeyWQSOEVLHICDAKQ-SFHVURJKSA-N
MW416.53 g/mol
LogP4.79
Rot. Bonds6

About methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate

methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate (PubChem CID 153237233) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
PubChem CID153237233
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Namemethyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCCc2cc(N(C)c3ncc(C)cn3)ccc21
InChIInChI=1S/C25H28N4O2/c1-17-14-27-25(28-15-17)29(2)21-9-10-22-18(5-4-6-19(22)13-21)7-8-20-16-26-12-11-23(20)24(30)31-3/h9-16,18H,4-8H2,1-3H3/t18-/m0/s1
InChIKeyWQSOEVLHICDAKQ-SFHVURJKSA-N
XLogP4.79
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
CID 146968711
methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
CID 160959821
methyl 3-[2-[(1R)-6-(2-cyclopropylethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
CID 162211482
3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 147871639
3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 147742765
methyl 3-[2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylate
CID 148952326
3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 147011700
methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 149173711
methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147554383
3-[2-[(1S)-6-(N-ethylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 146717869
methyl 3-[[(1R)-6-[methyl(pyridin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597715
methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147181349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate (CID 153237233) is methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1CCCc2cc(N(C)c3ncc(C)cn3)ccc21.
What is the InChIKey of methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
The InChIKey is WQSOEVLHICDAKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-14-27-25(28-15-17)29(2)21-9-10-22-18(5-4-6-19(22)13-21)7-8-20-16-26-12-11-23(20)24(30)31-3/h9-16,18H,4-8H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1S)-6-[methyl-(5-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 153237233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).