N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

C32H47N5O3S — CID 149103037

About N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 149103037) has the molecular formula C32H47N5O3S and a molecular weight of 581.83 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 149103037
• Molecular Formula: C32H47N5O3S
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.34
• IUPAC Name: N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
• SMILES: Cc1c(CC[C@@H]2CCC[C@H](c3ccccc3)C2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C32H47N5O3S/c1-24-30(13-12-25-8-7-11-27(22-25)26-9-5-4-6-10-26)33-23-34-31(24)32(38)37-20-16-29(17-21-37)36-18-14-28(15-19-36)35(2)41(3,39)40/h4-6,9-10,23,25,27-29H,7-8,11-22H2,1-3H3/t25-,27-/m0/s1
• InChIKey: QUZTZMFADDDZPQ-BDYUSTAISA-N
• XLogP: 4.65
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 149103037) is N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is Cc1c(CC[C@@H]2CCC[C@H](c3ccccc3)C2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.

What is the InChIKey of N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

The InChIKey is QUZTZMFADDDZPQ-BDYUSTAISA-N. The full InChI is InChI=1S/C32H47N5O3S/c1-24-30(13-12-25-8-7-11-27(22-25)26-9-5-4-6-10-26)33-23-34-31(24)32(38)37-20-16-29(17-21-37)36-18-14-28(15-19-36)35(2)41(3,39)40/h4-6,9-10,23,25,27-29H,7-8,11-22H2,1-3H3/t25-,27-/m0/s1.

What are the key properties of N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 581.83 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 149103037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).