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

C28H36N6O4S — CID 121406395

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-methyl-2-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIInChI=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-/m0/s1
InChIKeyBWABCZVXLMPZBX-VWLOTQADSA-N
MW552.70 g/mol
LogP3.49
Rot. Bonds5

About N-[4-methyl-2-[(2S)-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-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 121406395) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-methyl-2-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-methyl-2-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID121406395
Molecular FormulaC28H36N6O4S
Molecular Weight552.70 g/mol
Exact Mass552.25
IUPAC NameN-[4-methyl-2-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIInChI=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-/m0/s1
InChIKeyBWABCZVXLMPZBX-VWLOTQADSA-N
XLogP3.49
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(2S)-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-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 121406395) is N-[4-methyl-2-[(2S)-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-[(2S)-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-[(2S)-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-[(2S)-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-VWLOTQADSA-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-/m0/s1.
What are the key properties of N-[4-methyl-2-[(2S)-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-[(2S)-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-[(2S)-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 121406395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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