4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide

C22H28N6O3S — CID 68901754

IUPAC4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C22H28N6O3S/c1-15-9-11-28(22(29)24-12-16-4-6-17(7-5-16)32(3,30)31)13-19(15)27(2)21-18-8-10-23-20(18)25-14-26-21/h4-8,10,14-15,19H,9,11-13H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyUIFWYZWDLKHIKJ-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.42
Rot. Bonds5

About 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide

4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide (PubChem CID 68901754) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
PubChem CID68901754
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
SMILESCC1CCN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C22H28N6O3S/c1-15-9-11-28(22(29)24-12-16-4-6-17(7-5-16)32(3,30)31)13-19(15)27(2)21-18-8-10-23-20(18)25-14-26-21/h4-8,10,14-15,19H,9,11-13H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyUIFWYZWDLKHIKJ-UHFFFAOYSA-N
XLogP2.42
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69411062
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
(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-(4-methylphenyl)sulfonylethanone
CID 22282829
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
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
(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 11703555
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
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
2,2-dimethyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 53320251
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide (CID 68901754) is 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide is CC1CCN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide?
The InChIKey is UIFWYZWDLKHIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-15-9-11-28(22(29)24-12-16-4-6-17(7-5-16)32(3,30)31)13-19(15)27(2)21-18-8-10-23-20(18)25-14-26-21/h4-8,10,14-15,19H,9,11-13H2,1-3H3,(H,24,29)(H,23,25,26).
What are the key properties of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide?
4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 68901754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).