N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C28H36N6O4S — CID 121406394

About N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 121406394) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 121406394
• Molecular Formula: C28H36N6O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@@H]2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
• InChI: InChI=1S/C28H36N6O4S/c1-19-10-11-23(31-39(2,36)37)21(17-19)28(35)33-12-6-5-9-25(33)24-18-26-29-22-8-4-3-7-20(22)27(34(26)30-24)32-13-15-38-16-14-32/h10-11,17-18,25,31H,3-9,12-16H2,1-2H3/t25-/m1/s1
• InChIKey: BWABCZVXLMPZBX-RUZDIDTESA-N
• XLogP: 3.49
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 121406394) is N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@@H]2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1.

What is the InChIKey of N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is BWABCZVXLMPZBX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-19-10-11-23(31-39(2,36)37)21(17-19)28(35)33-12-6-5-9-25(33)24-18-26-29-22-8-4-3-7-20(22)27(34(26)30-24)32-13-15-38-16-14-32/h10-11,17-18,25,31H,3-9,12-16H2,1-2H3/t25-/m1/s1.

What are the key properties of N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 552.70 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-2-[(2R)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 121406394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).