methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate

C17H21N5O2S — CID 154653649

IUPACmethyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N[C@H]2CC[C@H](Nc3ncc(SC)cn3)C2)nc1
InChIInChI=1S/C17H21N5O2S/c1-24-16(23)11-3-6-15(18-8-11)21-12-4-5-13(7-12)22-17-19-9-14(25-2)10-20-17/h3,6,8-10,12-13H,4-5,7H2,1-2H3,(H,18,21)(H,19,20,22)/t12-,13-/m0/s1
InChIKeyGTOWQNWBBIHFRI-STQMWFEESA-N
MW359.46 g/mol
LogP2.83
Rot. Bonds6

About methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate

methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate (PubChem CID 154653649) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate
PubChem CID154653649
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Namemethyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N[C@H]2CC[C@H](Nc3ncc(SC)cn3)C2)nc1
InChIInChI=1S/C17H21N5O2S/c1-24-16(23)11-3-6-15(18-8-11)21-12-4-5-13(7-12)22-17-19-9-14(25-2)10-20-17/h3,6,8-10,12-13H,4-5,7H2,1-2H3,(H,18,21)(H,19,20,22)/t12-,13-/m0/s1
InChIKeyGTOWQNWBBIHFRI-STQMWFEESA-N
XLogP2.83
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate (CID 154653649) is methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(N[C@H]2CC[C@H](Nc3ncc(SC)cn3)C2)nc1.
What is the InChIKey of methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate?
The InChIKey is GTOWQNWBBIHFRI-STQMWFEESA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-24-16(23)11-3-6-15(18-8-11)21-12-4-5-13(7-12)22-17-19-9-14(25-2)10-20-17/h3,6,8-10,12-13H,4-5,7H2,1-2H3,(H,18,21)(H,19,20,22)/t12-,13-/m0/s1.
What are the key properties of methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate?
methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate has a molecular weight of 359.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 154653649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).