tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H25BrN4O5 — CID 171090811

IUPACtert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Br)cn2CCO
InChIInChI=1S/C18H25BrN4O5/c1-17(2,3)27-15(25)23(16(26)28-18(4,5)6)14-12-11(19)9-22(7-8-24)13(12)20-10-21-14/h9-10,24H,7-8H2,1-6H3
InChIKeyDLZYJFSHMBNPLA-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171090811) has the molecular formula C18H25BrN4O5 and a molecular weight of 457.33 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171090811
Molecular FormulaC18H25BrN4O5
Molecular Weight457.33 g/mol
Exact Mass456.10
IUPAC Nametert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Br)cn2CCO
InChIInChI=1S/C18H25BrN4O5/c1-17(2,3)27-15(25)23(16(26)28-18(4,5)6)14-12-11(19)9-22(7-8-24)13(12)20-10-21-14/h9-10,24H,7-8H2,1-6H3
InChIKeyDLZYJFSHMBNPLA-UHFFFAOYSA-N
XLogP3.86
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163239263
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58603319
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 151804116
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160662831
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158967625
tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118598888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171090811) is tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Br)cn2CCO.
What is the InChIKey of tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DLZYJFSHMBNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O5/c1-17(2,3)27-15(25)23(16(26)28-18(4,5)6)14-12-11(19)9-22(7-8-24)13(12)20-10-21-14/h9-10,24H,7-8H2,1-6H3.
What are the key properties of tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 457.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171090811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).