2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C24H25BrFN5OS — CID 70794432

IUPAC2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCCN(c1ccc(Br)cc1)C1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)C1
InChIInChI=1S/C24H25BrFN5OS/c1-2-31(19-8-6-16(25)7-9-19)20-10-12-30(15-20)24-28-21-11-13-33(32)22(21)23(29-24)27-18-5-3-4-17(26)14-18/h3-9,14,20H,2,10-13,15H2,1H3,(H,27,28,29)
InChIKeyWJBKJGOGSGCVIT-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.89
Rot. Bonds6

About 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 70794432) has the molecular formula C24H25BrFN5OS and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID70794432
Molecular FormulaC24H25BrFN5OS
Molecular Weight530.47 g/mol
Exact Mass529.09
IUPAC Name2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCCN(c1ccc(Br)cc1)C1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)C1
InChIInChI=1S/C24H25BrFN5OS/c1-2-31(19-8-6-16(25)7-9-19)20-10-12-30(15-20)24-28-21-11-13-33(32)22(21)23(29-24)27-18-5-3-4-17(26)14-18/h3-9,14,20H,2,10-13,15H2,1H3,(H,27,28,29)
InChIKeyWJBKJGOGSGCVIT-UHFFFAOYSA-N
XLogP4.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 70794432) is 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CCN(c1ccc(Br)cc1)C1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)C1.
What is the InChIKey of 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is WJBKJGOGSGCVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN5OS/c1-2-31(19-8-6-16(25)7-9-19)20-10-12-30(15-20)24-28-21-11-13-33(32)22(21)23(29-24)27-18-5-3-4-17(26)14-18/h3-9,14,20H,2,10-13,15H2,1H3,(H,27,28,29).
What are the key properties of 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 530.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 70794432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).