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

C20H21ClN4O2 — CID 175902630

IUPAC[2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
SMILESCC(C)(C)c1cc(-c2cn(C3CC3)c3ncnc(Cl)c23)ccc1OC(N)=O
InChIInChI=1S/C20H21ClN4O2/c1-20(2,3)14-8-11(4-7-15(14)27-19(22)26)13-9-25(12-5-6-12)18-16(13)17(21)23-10-24-18/h4,7-10,12H,5-6H2,1-3H3,(H2,22,26)
InChIKeyUYLUJDOSSKMYQI-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.84
Rot. Bonds3

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

[2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate (PubChem CID 175902630) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate.

Molecular Properties

Compound Name[2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
PubChem CID175902630
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name[2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
SMILESCC(C)(C)c1cc(-c2cn(C3CC3)c3ncnc(Cl)c23)ccc1OC(N)=O
InChIInChI=1S/C20H21ClN4O2/c1-20(2,3)14-8-11(4-7-15(14)27-19(22)26)13-9-25(12-5-6-12)18-16(13)17(21)23-10-24-18/h4,7-10,12H,5-6H2,1-3H3,(H2,22,26)
InChIKeyUYLUJDOSSKMYQI-UHFFFAOYSA-N
XLogP4.84
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate?
The IUPAC name of [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate (CID 175902630) is [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate.
What is the SMILES notation for [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate?
The canonical SMILES for [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate is CC(C)(C)c1cc(-c2cn(C3CC3)c3ncnc(Cl)c23)ccc1OC(N)=O.
What is the InChIKey of [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate?
The InChIKey is UYLUJDOSSKMYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-20(2,3)14-8-11(4-7-15(14)27-19(22)26)13-9-25(12-5-6-12)18-16(13)17(21)23-10-24-18/h4,7-10,12H,5-6H2,1-3H3,(H2,22,26).
What are the key properties of [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate?
[2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate has a molecular weight of 384.87 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate is sourced from PubChem (CID 175902630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).