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

C14H17ClN4O3 — CID 86695605

IUPACtert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c(C=O)cc2cnc(Cl)nc21
InChIInChI=1S/C14H17ClN4O3/c1-14(2,3)22-13(21)16-4-5-19-10(8-20)6-9-7-17-12(15)18-11(9)19/h6-8H,4-5H2,1-3H3,(H,16,21)
InChIKeyOQDLNTMUQOBGON-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.42
Rot. Bonds4

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

tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate (PubChem CID 86695605) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
PubChem CID86695605
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Nametert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c(C=O)cc2cnc(Cl)nc21
InChIInChI=1S/C14H17ClN4O3/c1-14(2,3)22-13(21)16-4-5-19-10(8-20)6-9-7-17-12(15)18-11(9)19/h6-8H,4-5H2,1-3H3,(H,16,21)
InChIKeyOQDLNTMUQOBGON-UHFFFAOYSA-N
XLogP2.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 87428127
tert-butyl N-[2-[2-chloro-6-[ethoxy(methoxy)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 121290216
2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 139515990
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
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-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate
CID 13199803
methyl 2-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997943
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate
CID 171794194

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate (CID 86695605) is tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1c(C=O)cc2cnc(Cl)nc21.
What is the InChIKey of tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate?
The InChIKey is OQDLNTMUQOBGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-14(2,3)22-13(21)16-4-5-19-10(8-20)6-9-7-17-12(15)18-11(9)19/h6-8H,4-5H2,1-3H3,(H,16,21).
What are the key properties of tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate?
tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate has a molecular weight of 324.77 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate is sourced from PubChem (CID 86695605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).