tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate

C24H21ClFN3O3 — CID 11476539

IUPACtert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1c(COc2ccc(F)cc2)cc2c(Cl)nc(-c3ccccc3)nc21
InChIInChI=1S/C24H21ClFN3O3/c1-24(2,3)32-23(30)29-17(14-31-18-11-9-16(26)10-12-18)13-19-20(25)27-21(28-22(19)29)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeySHRUPGHQHCALEB-UHFFFAOYSA-N
MW453.90 g/mol
LogP6.25
Rot. Bonds4

About tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 11476539) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID11476539
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Nametert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1c(COc2ccc(F)cc2)cc2c(Cl)nc(-c3ccccc3)nc21
InChIInChI=1S/C24H21ClFN3O3/c1-24(2,3)32-23(30)29-17(14-31-18-11-9-16(26)10-12-18)13-19-20(25)27-21(28-22(19)29)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeySHRUPGHQHCALEB-UHFFFAOYSA-N
XLogP6.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 11476539) is tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)n1c(COc2ccc(F)cc2)cc2c(Cl)nc(-c3ccccc3)nc21.
What is the InChIKey of tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is SHRUPGHQHCALEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-24(2,3)32-23(30)29-17(14-31-18-11-9-16(26)10-12-18)13-19-20(25)27-21(28-22(19)29)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 453.90 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 11476539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).