tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate

C16H20BrN5O2 — CID 155287903

IUPACtert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCn1c(C2=CCN(C(=O)OC(C)(C)C)C2)c(Br)c2c(N)ncnc21
InChIInChI=1S/C16H20BrN5O2/c1-16(2,3)24-15(23)22-6-5-9(7-22)12-11(17)10-13(18)19-8-20-14(10)21(12)4/h5,8H,6-7H2,1-4H3,(H2,18,19,20)
InChIKeyONDSKBXNMGDHKK-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.95
Rot. Bonds1

About tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 155287903) has the molecular formula C16H20BrN5O2 and a molecular weight of 394.27 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID155287903
Molecular FormulaC16H20BrN5O2
Molecular Weight394.27 g/mol
Exact Mass393.08
IUPAC Nametert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCn1c(C2=CCN(C(=O)OC(C)(C)C)C2)c(Br)c2c(N)ncnc21
InChIInChI=1S/C16H20BrN5O2/c1-16(2,3)24-15(23)22-6-5-9(7-22)12-11(17)10-13(18)19-8-20-14(10)21(12)4/h5,8H,6-7H2,1-4H3,(H2,18,19,20)
InChIKeyONDSKBXNMGDHKK-UHFFFAOYSA-N
XLogP2.95
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
CID 144282150
Tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 169213132
Tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 169213156
tert-butyl N-[[1-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]azetidin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate
CID 169642004
Tert-butyl 5-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 176125520
Tert-butyl 5-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 176125548
Tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 176561976
tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178073985
1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 5-bromo-3-[(dimethylamino)methyl]-, 1,1-dimethylethyl ester
CID 57595710
tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68875344
2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68875345
tert-butyl 4-[5-bromo-7-(2-ethoxy-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68875372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate (CID 155287903) is tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate is Cn1c(C2=CCN(C(=O)OC(C)(C)C)C2)c(Br)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ONDSKBXNMGDHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2/c1-16(2,3)24-15(23)22-6-5-9(7-22)12-11(17)10-13(18)19-8-20-14(10)21(12)4/h5,8H,6-7H2,1-4H3,(H2,18,19,20).
What are the key properties of tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 155287903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).