methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate

C24H32ClN5O4S — CID 135240548

About methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate

methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 135240548) has the molecular formula C24H32ClN5O4S and a molecular weight of 522.07 g/mol. Its IUPAC name is methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate
• PubChem CID: 135240548
• Molecular Formula: C24H32ClN5O4S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.19
• IUPAC Name: methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(Sc2ccnc(N)c2Cl)c(C)cc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H32ClN5O4S/c1-14-13-15(30-11-8-24(5,9-12-30)29-22(32)34-23(2,3)4)18(21(31)33-6)28-20(14)35-16-7-10-27-19(26)17(16)25/h7,10,13H,8-9,11-12H2,1-6H3,(H2,26,27)(H,29,32)
• InChIKey: CYDAFFKSCKRWBO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate (CID 135240548) is methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate is COC(=O)c1nc(Sc2ccnc(N)c2Cl)c(C)cc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?

The InChIKey is CYDAFFKSCKRWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O4S/c1-14-13-15(30-11-8-24(5,9-12-30)29-22(32)34-23(2,3)4)18(21(31)33-6)28-20(14)35-16-7-10-27-19(26)17(16)25/h7,10,13H,8-9,11-12H2,1-6H3,(H2,26,27)(H,29,32).

What are the key properties of methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?

methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 522.07 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 135240548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).