[1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone

C28H36N6O4S — CID 139415993

IUPAC[1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
SMILESCNC1CC(n2cc(C(=O)N3CCOCC3)c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc32)C1
InChIInChI=1S/C28H36N6O4S/c1-29-20-17-22(18-20)34-19-25(28(35)33-13-15-38-16-14-33)24-7-8-26(30-27(24)34)32-11-9-31(10-12-32)21-3-5-23(6-4-21)39(2,36)37/h3-8,19-20,22,29H,9-18H2,1-2H3
InChIKeyLMWBKYKIFUBDGB-UHFFFAOYSA-N
MW552.70 g/mol
LogP2.16
Rot. Bonds6

About [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone

[1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone (PubChem CID 139415993) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
PubChem CID139415993
Molecular FormulaC28H36N6O4S
Molecular Weight552.70 g/mol
Exact Mass552.25
IUPAC Name[1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
SMILESCNC1CC(n2cc(C(=O)N3CCOCC3)c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc32)C1
InChIInChI=1S/C28H36N6O4S/c1-29-20-17-22(18-20)34-19-25(28(35)33-13-15-38-16-14-33)24-7-8-26(30-27(24)34)32-11-9-31(10-12-32)21-3-5-23(6-4-21)39(2,36)37/h3-8,19-20,22,29H,9-18H2,1-2H3
InChIKeyLMWBKYKIFUBDGB-UHFFFAOYSA-N
XLogP2.16
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 139410928
trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine
CID 139415753
6-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 139415731
(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 172901753
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 11488879
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
2-[1-(4-methylsulfonylphenyl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432011
6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415960
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone (CID 139415993) is [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone is CNC1CC(n2cc(C(=O)N3CCOCC3)c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc32)C1.
What is the InChIKey of [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is LMWBKYKIFUBDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-29-20-17-22(18-20)34-19-25(28(35)33-13-15-38-16-14-33)24-7-8-26(30-27(24)34)32-11-9-31(10-12-32)21-3-5-23(6-4-21)39(2,36)37/h3-8,19-20,22,29H,9-18H2,1-2H3.
What are the key properties of [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
[1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 552.70 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 139415993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).