5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C43H58N12O10S — CID 87898232

About 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 87898232) has the molecular formula C43H58N12O10S and a molecular weight of 935.08 g/mol. Its IUPAC name is 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 87898232
• Molecular Formula: C43H58N12O10S
• Molecular Weight: 935.08 g/mol
• Exact Mass: 934.41
• IUPAC Name: 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1.COc1c(Nc2cnc(CO)cc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C22H29N7O5S.C21H29N5O5/c1-13(2)19-27-22(34-28-19)29-10-8-15(9-11-29)33-21-18(32-4)20(23-12-24-21)26-16-6-7-17(25-14(16)3)35(5,30)31;1-13(2)30-21(28)26-7-5-16(6-8-26)31-20-18(29-4)19(23-12-24-20)25-17-10-22-15(11-27)9-14(17)3/h6-7,12-13,15H,8-11H2,1-5H3,(H,23,24,26);9-10,12-13,16,27H,5-8,11H2,1-4H3,(H,23,24,25)
• InChIKey: PVQFQDNBRXMNBC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 264.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.08
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 87898232) is 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1.COc1c(Nc2cnc(CO)cc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is PVQFQDNBRXMNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O5S.C21H29N5O5/c1-13(2)19-27-22(34-28-19)29-10-8-15(9-11-29)33-21-18(32-4)20(23-12-24-21)26-16-6-7-17(25-14(16)3)35(5,30)31;1-13(2)30-21(28)26-7-5-16(6-8-26)31-20-18(29-4)19(23-12-24-20)25-17-10-22-15(11-27)9-14(17)3/h6-7,12-13,15H,8-11H2,1-5H3,(H,23,24,26);9-10,12-13,16,27H,5-8,11H2,1-4H3,(H,23,24,25).

What are the key properties of 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?

5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 935.08 g/mol, XLogP of 5.70, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87898232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).