methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate

C23H25N5O4S — CID 122651835

IUPACmethyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2sccc2-c2ncccn2)C1
InChIInChI=1S/C23H25N5O4S/c1-14-5-6-15(27-21-18(23(30)32-3)17(31-2)7-11-26-21)13-28(14)22(29)19-16(8-12-33-19)20-24-9-4-10-25-20/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,26,27)/t14-,15-/m1/s1
InChIKeySFDYHRFBWPPXFS-HUUCEWRRSA-N
MW467.55 g/mol
LogP3.50
Rot. Bonds6

About methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate

methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 122651835) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID122651835
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Namemethyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2sccc2-c2ncccn2)C1
InChIInChI=1S/C23H25N5O4S/c1-14-5-6-15(27-21-18(23(30)32-3)17(31-2)7-11-26-21)13-28(14)22(29)19-16(8-12-33-19)20-24-9-4-10-25-20/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,26,27)/t14-,15-/m1/s1
InChIKeySFDYHRFBWPPXFS-HUUCEWRRSA-N
XLogP3.50
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate (CID 122651835) is methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1c(OC)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2sccc2-c2ncccn2)C1.
What is the InChIKey of methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is SFDYHRFBWPPXFS-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-14-5-6-15(27-21-18(23(30)32-3)17(31-2)7-11-26-21)13-28(14)22(29)19-16(8-12-33-19)20-24-9-4-10-25-20/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,26,27)/t14-,15-/m1/s1.
What are the key properties of methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate?
methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-[[(3R,6R)-6-methyl-1-(3-pyrimidin-2-ylthiophene-2-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 122651835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).