tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate

C22H33ClN4O4 — CID 87688593

IUPACtert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C1(CNC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C22H33ClN4O4/c1-6-29-18(30-7-2)16-12-15-13-24-19(23)26-17(15)27(16)22(10-8-9-11-22)14-25-20(28)31-21(3,4)5/h12-13,18H,6-11,14H2,1-5H3,(H,25,28)
InChIKeyTVWYIMGCQOSDTC-UHFFFAOYSA-N
MW452.98 g/mol
LogP4.95
Rot. Bonds8

About tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate

tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate (PubChem CID 87688593) has the molecular formula C22H33ClN4O4 and a molecular weight of 452.98 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate
PubChem CID87688593
Molecular FormulaC22H33ClN4O4
Molecular Weight452.98 g/mol
Exact Mass452.22
IUPAC Nametert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C1(CNC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C22H33ClN4O4/c1-6-29-18(30-7-2)16-12-15-13-24-19(23)26-17(15)27(16)22(10-8-9-11-22)14-25-20(28)31-21(3,4)5/h12-13,18H,6-11,14H2,1-5H3,(H,25,28)
InChIKeyTVWYIMGCQOSDTC-UHFFFAOYSA-N
XLogP4.95
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate (CID 87688593) is tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate is CCOC(OCC)c1cc2cnc(Cl)nc2n1C1(CNC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate?
The InChIKey is TVWYIMGCQOSDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O4/c1-6-29-18(30-7-2)16-12-15-13-24-19(23)26-17(15)27(16)22(10-8-9-11-22)14-25-20(28)31-21(3,4)5/h12-13,18H,6-11,14H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate?
tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate has a molecular weight of 452.98 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 87688593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).