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

C18H23N7O — CID 22282850

IUPAC1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCC1CCN(C(=O)Cn2cccn2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H23N7O/c1-13-5-9-24(16(26)11-25-8-3-6-22-25)10-15(13)23(2)18-14-4-7-19-17(14)20-12-21-18/h3-4,6-8,12-13,15H,5,9-11H2,1-2H3,(H,19,20,21)
InChIKeyBLXPTDGSXNVOKB-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.53
Rot. Bonds4

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

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 22282850) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID22282850
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCC1CCN(C(=O)Cn2cccn2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H23N7O/c1-13-5-9-24(16(26)11-25-8-3-6-22-25)10-15(13)23(2)18-14-4-7-19-17(14)20-12-21-18/h3-4,6-8,12-13,15H,5,9-11H2,1-2H3,(H,19,20,21)
InChIKeyBLXPTDGSXNVOKB-UHFFFAOYSA-N
XLogP1.53
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.53
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
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
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68900587
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
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 22282829
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
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
2,2-dimethyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 53320251

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-pyrazol-1-ylethanone?
The IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 22282850) is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone is CC1CCN(C(=O)Cn2cccn2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is BLXPTDGSXNVOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-13-5-9-24(16(26)11-25-8-3-6-22-25)10-15(13)23(2)18-14-4-7-19-17(14)20-12-21-18/h3-4,6-8,12-13,15H,5,9-11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 353.43 g/mol, XLogP of 1.53, 4 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-pyrazol-1-ylethanone is sourced from PubChem (CID 22282850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).