N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C30H43ClN6O4S — CID 68515607

About N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 68515607) has the molecular formula C30H43ClN6O4S and a molecular weight of 619.23 g/mol. Its IUPAC name is N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• PubChem CID: 68515607
• Molecular Formula: C30H43ClN6O4S
• Molecular Weight: 619.23 g/mol
• Exact Mass: 618.28
• IUPAC Name: N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• SMILES: Cc1c(NCC2CCCC(c3ccc(Cl)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C30H43ClN6O4S/c1-21-28(30(38)37-17-13-25(14-18-37)36-15-11-24(12-16-36)35(2)42(3,39)40)33-20-34-29(21)32-19-26-5-4-6-27(41-26)22-7-9-23(31)10-8-22/h7-10,20,24-27H,4-6,11-19H2,1-3H3,(H,32,33,34)
• InChIKey: ZTUZMHSNCPVDGK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.23
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 68515607) is N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is Cc1c(NCC2CCCC(c3ccc(Cl)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.

What is the InChIKey of N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The InChIKey is ZTUZMHSNCPVDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN6O4S/c1-21-28(30(38)37-17-13-25(14-18-37)36-15-11-24(12-16-36)35(2)42(3,39)40)33-20-34-29(21)32-19-26-5-4-6-27(41-26)22-7-9-23(31)10-8-22/h7-10,20,24-27H,4-6,11-19H2,1-3H3,(H,32,33,34).

What are the key properties of N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 619.23 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 68515607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).