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

C25H28FN5O3S — CID 118515277

IUPAC4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)cc2)ccc1F
InChIInChI=1S/C25H28FN5O3S/c1-30(2)18-10-11-31(14-18)25-28-13-22(35-19-7-5-17(6-8-19)23(27)32)24(29-25)34-15-16-4-9-20(26)21(12-16)33-3/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H2,27,32)
InChIKeyWBANTQGNBMUDSY-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.59
Rot. Bonds9

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

4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515277) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515277
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)cc2)ccc1F
InChIInChI=1S/C25H28FN5O3S/c1-30(2)18-10-11-31(14-18)25-28-13-22(35-19-7-5-17(6-8-19)23(27)32)24(29-25)34-15-16-4-9-20(26)21(12-16)33-3/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H2,27,32)
InChIKeyWBANTQGNBMUDSY-UHFFFAOYSA-N
XLogP3.59
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (CID 118515277) is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is COc1cc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)cc2)ccc1F.
What is the InChIKey of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is WBANTQGNBMUDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-30(2)18-10-11-31(14-18)25-28-13-22(35-19-7-5-17(6-8-19)23(27)32)24(29-25)34-15-16-4-9-20(26)21(12-16)33-3/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H2,27,32).
What are the key properties of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 497.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).