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

C25H26FN5O3S — CID 130337184

IUPAC4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCN(C)[C@@H]1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(C=O)c3)n2)C1
InChIInChI=1S/C25H26FN5O3S/c1-30(2)19-9-10-31(13-19)25-28-12-22(35-20-6-4-17(5-7-20)23(27)33)24(29-25)34-15-16-3-8-21(26)18(11-16)14-32/h3-8,11-12,14,19H,9-10,13,15H2,1-2H3,(H2,27,33)/t19-/m1/s1
InChIKeySDKCUYBQDWFVPV-LJQANCHMSA-N
MW495.58 g/mol
LogP3.40
Rot. Bonds9

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

4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 130337184) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID130337184
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCN(C)[C@@H]1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(C=O)c3)n2)C1
InChIInChI=1S/C25H26FN5O3S/c1-30(2)19-9-10-31(13-19)25-28-12-22(35-20-6-4-17(5-7-20)23(27)33)24(29-25)34-15-16-3-8-21(26)18(11-16)14-32/h3-8,11-12,14,19H,9-10,13,15H2,1-2H3,(H2,27,33)/t19-/m1/s1
InChIKeySDKCUYBQDWFVPV-LJQANCHMSA-N
XLogP3.40
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (CID 130337184) is 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is CN(C)[C@@H]1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(C=O)c3)n2)C1.
What is the InChIKey of 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is SDKCUYBQDWFVPV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-30(2)19-9-10-31(13-19)25-28-12-22(35-20-6-4-17(5-7-20)23(27)33)24(29-25)34-15-16-3-8-21(26)18(11-16)14-32/h3-8,11-12,14,19H,9-10,13,15H2,1-2H3,(H2,27,33)/t19-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 495.58 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 130337184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).