2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

C21H22N6O3 — CID 22282885

IUPAC2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC1CCN(c2nc3ccc(C(=O)O)cc3o2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H22N6O3/c1-12-6-8-27(21-25-15-4-3-13(20(28)29)9-17(15)30-21)10-16(12)26(2)19-14-5-7-22-18(14)23-11-24-19/h3-5,7,9,11-12,16H,6,8,10H2,1-2H3,(H,28,29)(H,22,23,24)
InChIKeyZYZCUARJUSZUHU-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.15
Rot. Bonds4

About 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 22282885) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID22282885
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC1CCN(c2nc3ccc(C(=O)O)cc3o2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H22N6O3/c1-12-6-8-27(21-25-15-4-3-13(20(28)29)9-17(15)30-21)10-16(12)26(2)19-14-5-7-22-18(14)23-11-24-19/h3-5,7,9,11-12,16H,6,8,10H2,1-2H3,(H,28,29)(H,22,23,24)
InChIKeyZYZCUARJUSZUHU-UHFFFAOYSA-N
XLogP3.15
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
N-methyl-N-(4-methyl-1-pyridin-2-ylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282908
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
N-methyl-N-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282985
2,2-dimethyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 53320251
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68900587
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
2-methylpropyl (3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 67361459
N-[(3R,4R)-1-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171354308

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (CID 22282885) is 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is CC1CCN(c2nc3ccc(C(=O)O)cc3o2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is ZYZCUARJUSZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-12-6-8-27(21-25-15-4-3-13(20(28)29)9-17(15)30-21)10-16(12)26(2)19-14-5-7-22-18(14)23-11-24-19/h3-5,7,9,11-12,16H,6,8,10H2,1-2H3,(H,28,29)(H,22,23,24).
What are the key properties of 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 406.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 22282885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).