tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate

C18H25N3O4 — CID 68988755

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(C3OC(C)(C)C(C)(C)O3)ncnc21
InChIInChI=1S/C18H25N3O4/c1-16(2,3)25-15(22)21-9-8-11-12(19-10-20-13(11)21)14-23-17(4,5)18(6,7)24-14/h8-10,14H,1-7H3
InChIKeyHSMVHRLMFYEVGY-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 68988755) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID68988755
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(C3OC(C)(C)C(C)(C)O3)ncnc21
InChIInChI=1S/C18H25N3O4/c1-16(2,3)25-15(22)21-9-8-11-12(19-10-20-13(11)21)14-23-17(4,5)18(6,7)24-14/h8-10,14H,1-7H3
InChIKeyHSMVHRLMFYEVGY-UHFFFAOYSA-N
XLogP3.82
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

7-tert-butyl 4-ethyl 7H-pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate
CID 66545093
Tert-butyl 4-(1-ethoxyethenyl)-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 176331115
tert-butyl (3S,4R)-4-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropiperidine-1-carboxylate
CID 177909527
Tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 24776792
2-Chloro-6-diethoxymethyl-7-(1-ethyl-propyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 58015884
2-chloro-7-cyclopentyl-6-diethoxymethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 58315449
7-(2,2-Dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834615
Tert-butyl 2-(2-chloro-6-(diethoxymethyl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)ethylcarbamate
CID 87428127
2-[2-Chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylcarbamic acid
CID 87428336
[2-[2-Chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
CID 87428391
2-Chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine
CID 87633530
tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate
CID 87688593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 68988755) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)n1ccc2c(C3OC(C)(C)C(C)(C)O3)ncnc21.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is HSMVHRLMFYEVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-16(2,3)25-15(22)21-9-8-11-12(19-10-20-13(11)21)14-23-17(4,5)18(6,7)24-14/h8-10,14H,1-7H3.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 68988755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).