tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate

C19H29N5O2 — CID 123220250

IUPACtert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate
SMILESCN(c1ncnc2c1ccn2C)C1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29N5O2/c1-19(2,3)26-18(25)24-10-7-6-8-14(12-24)23(5)17-15-9-11-22(4)16(15)20-13-21-17/h9,11,13-14H,6-8,10,12H2,1-5H3
InChIKeyOWNAZWLEDFFFSM-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate

tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate (PubChem CID 123220250) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate
PubChem CID123220250
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Nametert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate
SMILESCN(c1ncnc2c1ccn2C)C1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29N5O2/c1-19(2,3)26-18(25)24-10-7-6-8-14(12-24)23(5)17-15-9-11-22(4)16(15)20-13-21-17/h9,11,13-14H,6-8,10,12H2,1-5H3
InChIKeyOWNAZWLEDFFFSM-UHFFFAOYSA-N
XLogP3.19
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
tert-butyl 3-[methyl-(2-oxo-2-pyrazin-2-ylethyl)amino]piperidine-1-carboxylate
CID 71647334
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (3R)-3-[methyl-(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 71646612
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate
CID 90168768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate (CID 123220250) is tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate is CN(c1ncnc2c1ccn2C)C1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate?
The InChIKey is OWNAZWLEDFFFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-19(2,3)26-18(25)24-10-7-6-8-14(12-24)23(5)17-15-9-11-22(4)16(15)20-13-21-17/h9,11,13-14H,6-8,10,12H2,1-5H3.
What are the key properties of tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate?
tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate is sourced from PubChem (CID 123220250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).