N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C33H48N6O3S — CID 123229688

About N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 123229688) has the molecular formula C33H48N6O3S and a molecular weight of 608.85 g/mol. Its IUPAC name is N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• PubChem CID: 123229688
• Molecular Formula: C33H48N6O3S
• Molecular Weight: 608.85 g/mol
• Exact Mass: 608.35
• IUPAC Name: N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• SMILES: CN(C1CCN(C2CCN(C(=O)c3ncnc(NCC4CCCC(c5ccccc5)C4)c3C3CC3)CC2)CC1)S(C)(=O)=O
• InChI: InChI=1S/C33H48N6O3S/c1-37(43(2,41)42)28-13-17-38(18-14-28)29-15-19-39(20-16-29)33(40)31-30(26-11-12-26)32(36-23-35-31)34-22-24-7-6-10-27(21-24)25-8-4-3-5-9-25/h3-5,8-9,23-24,26-29H,6-7,10-22H2,1-2H3,(H,34,35,36)
• InChIKey: HUZOVWOYGMNHJN-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.85
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 123229688) is N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(C2CCN(C(=O)c3ncnc(NCC4CCCC(c5ccccc5)C4)c3C3CC3)CC2)CC1)S(C)(=O)=O.

What is the InChIKey of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The InChIKey is HUZOVWOYGMNHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O3S/c1-37(43(2,41)42)28-13-17-38(18-14-28)29-15-19-39(20-16-29)33(40)31-30(26-11-12-26)32(36-23-35-31)34-22-24-7-6-10-27(21-24)25-8-4-3-5-9-25/h3-5,8-9,23-24,26-29H,6-7,10-22H2,1-2H3,(H,34,35,36).

What are the key properties of N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 608.85 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123229688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).