2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one

C23H25F3N4O2S — CID 58617372

IUPAC2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCC1CCSCC1)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O2S/c1-15(28-13-16-8-11-33-12-9-16)21-29-20-19(3-2-10-27-20)22(31)30(21)17-4-6-18(7-5-17)32-14-23(24,25)26/h2-7,10,15-16,28H,8-9,11-14H2,1H3/t15-/m1/s1
InChIKeyXFRSWSNAFHLTFZ-OAHLLOKOSA-N
MW478.54 g/mol
LogP4.52
Rot. Bonds7

About 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one

2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 58617372) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID58617372
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCC1CCSCC1)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O2S/c1-15(28-13-16-8-11-33-12-9-16)21-29-20-19(3-2-10-27-20)22(31)30(21)17-4-6-18(7-5-17)32-14-23(24,25)26/h2-7,10,15-16,28H,8-9,11-14H2,1H3/t15-/m1/s1
InChIKeyXFRSWSNAFHLTFZ-OAHLLOKOSA-N
XLogP4.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one (CID 58617372) is 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one is C[C@@H](NCC1CCSCC1)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XFRSWSNAFHLTFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-15(28-13-16-8-11-33-12-9-16)21-29-20-19(3-2-10-27-20)22(31)30(21)17-4-6-18(7-5-17)32-14-23(24,25)26/h2-7,10,15-16,28H,8-9,11-14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 478.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(thian-4-ylmethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58617372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).