1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone

C22H27N5O3S — CID 22282829

IUPAC1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIInChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)31(29,30)13-20(28)27-11-9-16(2)19(12-27)26(3)22-18-8-10-23-21(18)24-14-25-22/h4-8,10,14,16,19H,9,11-13H2,1-3H3,(H,23,24,25)
InChIKeyLFZCTGZBVFSCRQ-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.41
Rot. Bonds5

About 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone (PubChem CID 22282829) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone
PubChem CID22282829
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIInChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)31(29,30)13-20(28)27-11-9-16(2)19(12-27)26(3)22-18-8-10-23-21(18)24-14-25-22/h4-8,10,14,16,19H,9,11-13H2,1-3H3,(H,23,24,25)
InChIKeyLFZCTGZBVFSCRQ-UHFFFAOYSA-N
XLogP2.41
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone
CID 22282909
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
CID 152646104
4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
CID 68901754
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 22282850
4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one
CID 90867401
tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 67362835
2-methylpropyl (3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 67361459
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone (CID 22282829) is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)cc1.
What is the InChIKey of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is LFZCTGZBVFSCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)31(29,30)13-20(28)27-11-9-16(2)19(12-27)26(3)22-18-8-10-23-21(18)24-14-25-22/h4-8,10,14,16,19H,9,11-13H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 441.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 22282829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).