benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate

C21H25N5O2 — CID 68900587

IUPACbenzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OCc2ccccc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H25N5O2/c1-15-9-11-26(21(27)28-13-16-6-4-3-5-7-16)12-18(15)25(2)20-17-8-10-22-19(17)23-14-24-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,22,23,24)
InChIKeyVEXPBNIZLGFIDN-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.44
Rot. Bonds4

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

benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 68900587) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID68900587
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Namebenzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OCc2ccccc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H25N5O2/c1-15-9-11-26(21(27)28-13-16-6-4-3-5-7-16)12-18(15)25(2)20-17-8-10-22-19(17)23-14-24-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,22,23,24)
InChIKeyVEXPBNIZLGFIDN-UHFFFAOYSA-N
XLogP3.44
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
(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]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
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
oxolan-3-yl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68898431
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-pyrazol-1-ylethanone
CID 22282850
4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
CID 68901754
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-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
(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 11703555
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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 68900587) is benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate is CC1CCN(C(=O)OCc2ccccc2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is VEXPBNIZLGFIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-9-11-26(21(27)28-13-16-6-4-3-5-7-16)12-18(15)25(2)20-17-8-10-22-19(17)23-14-24-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,22,23,24).
What are the key properties of benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 68900587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).