5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide

C27H34BrN5O5 — CID 10145086

IUPAC5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCN2CCCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1
InChIInChI=1S/C27H34BrN5O5/c1-27(2,3)17-8-9-18(28)20(16-17)38-21-11-10-19(37-21)23(34)30-22-24(35-4)31-26(32-25(22)36-5)29-12-15-33-13-6-7-14-33/h8-11,16H,6-7,12-15H2,1-5H3,(H,30,34)(H,29,31,32)
InChIKeyQMOJASSPKNBCOP-UHFFFAOYSA-N
MW588.50 g/mol
LogP5.70
Rot. Bonds10

About 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide

5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 10145086) has the molecular formula C27H34BrN5O5 and a molecular weight of 588.50 g/mol. Its IUPAC name is 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide
PubChem CID10145086
Molecular FormulaC27H34BrN5O5
Molecular Weight588.50 g/mol
Exact Mass587.17
IUPAC Name5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCN2CCCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1
InChIInChI=1S/C27H34BrN5O5/c1-27(2,3)17-8-9-18(28)20(16-17)38-21-11-10-19(37-21)23(34)30-22-24(35-4)31-26(32-25(22)36-5)29-12-15-33-13-6-7-14-33/h8-11,16H,6-7,12-15H2,1-5H3,(H,30,34)(H,29,31,32)
InChIKeyQMOJASSPKNBCOP-UHFFFAOYSA-N
XLogP5.70
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide (CID 10145086) is 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide is COc1nc(NCCN2CCCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1.
What is the InChIKey of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is QMOJASSPKNBCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O5/c1-27(2,3)17-8-9-18(28)20(16-17)38-21-11-10-19(37-21)23(34)30-22-24(35-4)31-26(32-25(22)36-5)29-12-15-33-13-6-7-14-33/h8-11,16H,6-7,12-15H2,1-5H3,(H,30,34)(H,29,31,32).
What are the key properties of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide?
5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 588.50 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 10145086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).