4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

C24H26FN5O2S — CID 118515138

IUPAC4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3cccc(F)c3)n2)C1
InChIInChI=1S/C24H26FN5O2S/c1-29(2)19-10-11-30(14-19)24-27-13-21(33-20-8-6-17(7-9-20)22(26)31)23(28-24)32-15-16-4-3-5-18(25)12-16/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H2,26,31)
InChIKeyBXNYGAPRPXAIDM-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.59
Rot. Bonds8

About 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515138) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515138
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3cccc(F)c3)n2)C1
InChIInChI=1S/C24H26FN5O2S/c1-29(2)19-10-11-30(14-19)24-27-13-21(33-20-8-6-17(7-9-20)22(26)31)23(28-24)32-15-16-4-3-5-18(25)12-16/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H2,26,31)
InChIKeyBXNYGAPRPXAIDM-UHFFFAOYSA-N
XLogP3.59
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide 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 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (CID 118515138) is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is CN(C)C1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3cccc(F)c3)n2)C1.
What is the InChIKey of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is BXNYGAPRPXAIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-29(2)19-10-11-30(14-19)24-27-13-21(33-20-8-6-17(7-9-20)22(26)31)23(28-24)32-15-16-4-3-5-18(25)12-16/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H2,26,31).
What are the key properties of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 467.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).