tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate

C18H27ClN4O4 — CID 87428127

IUPACtert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN4O4/c1-6-25-15(26-7-2)13-10-12-11-21-16(19)22-14(12)23(13)9-8-20-17(24)27-18(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,20,24)
InChIKeyWFZSPMOWKRQQKD-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.68
Rot. Bonds8

About tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate

tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate (PubChem CID 87428127) has the molecular formula C18H27ClN4O4 and a molecular weight of 398.89 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
PubChem CID87428127
Molecular FormulaC18H27ClN4O4
Molecular Weight398.89 g/mol
Exact Mass398.17
IUPAC Nametert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN4O4/c1-6-25-15(26-7-2)13-10-12-11-21-16(19)22-14(12)23(13)9-8-20-17(24)27-18(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,20,24)
InChIKeyWFZSPMOWKRQQKD-UHFFFAOYSA-N
XLogP3.68
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-chloro-6-[ethoxy(methoxy)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 121290216
tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 86695605
2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 139515990
2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 163513549
tert-butyl N-[2-(2-chloro-4,5-dimethylimidazol-1-yl)ethyl]carbamate
CID 139555936
tert-butyl N-[[1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]carbamate
CID 141342582
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 138646479
2-chloro-N,7-diethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 137482872
tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide
CID 157265095
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate (CID 87428127) is tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate is CCOC(OCC)c1cc2cnc(Cl)nc2n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
The InChIKey is WFZSPMOWKRQQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O4/c1-6-25-15(26-7-2)13-10-12-11-21-16(19)22-14(12)23(13)9-8-20-17(24)27-18(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate has a molecular weight of 398.89 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate is sourced from PubChem (CID 87428127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).