tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate

C20H21ClN4O3 — CID 175182663

IUPACtert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate
SMILESCC(=O)Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c2c(Cl)ncnc21
InChIInChI=1S/C20H21ClN4O3/c1-12(26)9-25-10-15(16-17(21)22-11-23-18(16)25)13-5-7-14(8-6-13)24-19(27)28-20(2,3)4/h5-8,10-11H,9H2,1-4H3,(H,24,27)
InChIKeyKEZSPJNPOKJMEB-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate

tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate (PubChem CID 175182663) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate
PubChem CID175182663
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Nametert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate
SMILESCC(=O)Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c2c(Cl)ncnc21
InChIInChI=1S/C20H21ClN4O3/c1-12(26)9-25-10-15(16-17(21)22-11-23-18(16)25)13-5-7-14(8-6-13)24-19(27)28-20(2,3)4/h5-8,10-11H,9H2,1-4H3,(H,24,27)
InChIKeyKEZSPJNPOKJMEB-UHFFFAOYSA-N
XLogP4.69
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate (CID 175182663) is tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate is CC(=O)Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c2c(Cl)ncnc21.
What is the InChIKey of tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate?
The InChIKey is KEZSPJNPOKJMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12(26)9-25-10-15(16-17(21)22-11-23-18(16)25)13-5-7-14(8-6-13)24-19(27)28-20(2,3)4/h5-8,10-11H,9H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate?
tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate has a molecular weight of 400.87 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate is sourced from PubChem (CID 175182663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).