N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide

C28H39N7O4S3 — CID 161033567

IUPACN,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide
SMILESCCN(CC)CC.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NS(=O)(=O)c5cnc(C)s5)C4)ncnc32)cc1
InChIInChI=1S/C22H24N6O4S3.C6H15N/c1-14-4-6-18(7-5-14)35(31,32)28-9-8-19-21(24-13-25-22(19)28)27(3)17-10-16(11-17)26-34(29,30)20-12-23-15(2)33-20;1-4-7(5-2)6-3/h4-9,12-13,16-17,26H,10-11H2,1-3H3;4-6H2,1-3H3
InChIKeyTZYKAPAODHCQDD-UHFFFAOYSA-N
MW633.87 g/mol
LogP4.04
Rot. Bonds10

About N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide

N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide (PubChem CID 161033567) has the molecular formula C28H39N7O4S3 and a molecular weight of 633.87 g/mol. Its IUPAC name is N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide
PubChem CID161033567
Molecular FormulaC28H39N7O4S3
Molecular Weight633.87 g/mol
Exact Mass633.22
IUPAC NameN,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide
SMILESCCN(CC)CC.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NS(=O)(=O)c5cnc(C)s5)C4)ncnc32)cc1
InChIInChI=1S/C22H24N6O4S3.C6H15N/c1-14-4-6-18(7-5-14)35(31,32)28-9-8-19-21(24-13-25-22(19)28)27(3)17-10-16(11-17)26-34(29,30)20-12-23-15(2)33-20;1-4-7(5-2)6-3/h4-9,12-13,16-17,26H,10-11H2,1-3H3;4-6H2,1-3H3
InChIKeyTZYKAPAODHCQDD-UHFFFAOYSA-N
XLogP4.04
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide with MolForge

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Related Compounds

N-methyl-N-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537177
4-[2-[(5,6-Dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2537675
4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 52942014
7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 164579622
US9656955, Example 442
CID 90405313
US10570141, Example 4
CID 137445686
US11420966, Example 47
CID 155253968
2-fluoro-4-[(2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145993643
US10752623, Example 47
CID 146421699
US10752623, Example 46
CID 146421801
1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine
CID 86731122
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
CID 59104185

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide (CID 161033567) is N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide is CCN(CC)CC.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NS(=O)(=O)c5cnc(C)s5)C4)ncnc32)cc1.
What is the InChIKey of N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
The InChIKey is TZYKAPAODHCQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S3.C6H15N/c1-14-4-6-18(7-5-14)35(31,32)28-9-8-19-21(24-13-25-22(19)28)27(3)17-10-16(11-17)26-34(29,30)20-12-23-15(2)33-20;1-4-7(5-2)6-3/h4-9,12-13,16-17,26H,10-11H2,1-3H3;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 633.87 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 161033567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).