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

C21H24ClN5O2 — CID 68899144

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OCc2ccccc2Cl)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H24ClN5O2/c1-14-8-10-27(21(28)29-12-15-5-3-4-6-17(15)22)11-18(14)26(2)20-16-7-9-23-19(16)24-13-25-20/h3-7,9,13-14,18H,8,10-12H2,1-2H3,(H,23,24,25)
InChIKeyNNUGOPRDIQAKOA-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.09
Rot. Bonds4

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

(2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 68899144) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID68899144
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name(2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OCc2ccccc2Cl)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H24ClN5O2/c1-14-8-10-27(21(28)29-12-15-5-3-4-6-17(15)22)11-18(14)26(2)20-16-7-9-23-19(16)24-13-25-20/h3-7,9,13-14,18H,8,10-12H2,1-2H3,(H,23,24,25)
InChIKeyNNUGOPRDIQAKOA-UHFFFAOYSA-N
XLogP4.09
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 68899144) is (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate is CC1CCN(C(=O)OCc2ccccc2Cl)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is NNUGOPRDIQAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-14-8-10-27(21(28)29-12-15-5-3-4-6-17(15)22)11-18(14)26(2)20-16-7-9-23-19(16)24-13-25-20/h3-7,9,13-14,18H,8,10-12H2,1-2H3,(H,23,24,25).
What are the key properties of (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
(2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 68899144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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