propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H33N5O6S — CID 11613117

About propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11613117) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 11613117
• Molecular Formula: C23H33N5O6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.22
• IUPAC Name: propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: COc1c(Nc2ccc(S(=O)(=O)C(C)C)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C23H33N5O6S/c1-14(2)33-23(29)28-11-9-17(10-12-28)34-22-20(32-6)21(24-13-25-22)27-18-7-8-19(26-16(18)5)35(30,31)15(3)4/h7-8,13-15,17H,9-12H2,1-6H3,(H,24,25,27)
• InChIKey: WRWBENIVDXGNIY-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11613117) is propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is COc1c(Nc2ccc(S(=O)(=O)C(C)C)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is WRWBENIVDXGNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6S/c1-14(2)33-23(29)28-11-9-17(10-12-28)34-22-20(32-6)21(24-13-25-22)27-18-7-8-19(26-16(18)5)35(30,31)15(3)4/h7-8,13-15,17H,9-12H2,1-6H3,(H,24,25,27).

What are the key properties of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11613117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).