tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate

C19H30N4O2 — CID 170077871

IUPACtert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate
SMILESCc1ncc2cc(C)n(C(CNC(=O)OC(C)(C)C)C(C)(C)C)c2n1
InChIInChI=1S/C19H30N4O2/c1-12-9-14-10-20-13(2)22-16(14)23(12)15(18(3,4)5)11-21-17(24)25-19(6,7)8/h9-10,15H,11H2,1-8H3,(H,21,24)
InChIKeyHBINFNDBZZBJHI-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate

tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate (PubChem CID 170077871) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate
PubChem CID170077871
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Nametert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate
SMILESCc1ncc2cc(C)n(C(CNC(=O)OC(C)(C)C)C(C)(C)C)c2n1
InChIInChI=1S/C19H30N4O2/c1-12-9-14-10-20-13(2)22-16(14)23(12)15(18(3,4)5)11-21-17(24)25-19(6,7)8/h9-10,15H,11H2,1-8H3,(H,21,24)
InChIKeyHBINFNDBZZBJHI-UHFFFAOYSA-N
XLogP4.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 139515990
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]carbamate
CID 101236450
tert-butyl N-[3,3-dimethyl-2-(methylamino)butyl]carbamate
CID 116861265
ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 87797333
tert-butyl N-[3-(3,5-dimethyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831851
tert-butyl N-[[2-(2-methylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]carbamate
CID 176666664
tert-butyl N-(5-methylimidazo[2,1-a][2,6]naphthyridin-9-yl)carbamate
CID 170968156
tert-butyl N-[2-methyl-3-oxo-3-(1,2-thiazol-4-yl)propyl]carbamate
CID 165465123
tert-butyl N-[3-(2-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831836
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 170432275
ethyl 7-chloro-5-methyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate (CID 170077871) is tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate is Cc1ncc2cc(C)n(C(CNC(=O)OC(C)(C)C)C(C)(C)C)c2n1.
What is the InChIKey of tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate?
The InChIKey is HBINFNDBZZBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-12-9-14-10-20-13(2)22-16(14)23(12)15(18(3,4)5)11-21-17(24)25-19(6,7)8/h9-10,15H,11H2,1-8H3,(H,21,24).
What are the key properties of tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate?
tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate has a molecular weight of 346.48 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate is sourced from PubChem (CID 170077871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).