6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C21H22F2N4O5 — CID 52937241

IUPAC6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C[C@H](O)CO
InChIInChI=1S/C21H22F2N4O5/c22-13-1-2-17(16(23)8-13)32-18-7-12-9-24-21(25-14-3-5-31-6-4-14)26-19(12)27(20(18)30)10-15(29)11-28/h1-2,7-9,14-15,28-29H,3-6,10-11H2,(H,24,25,26)/t15-/m0/s1
InChIKeyJZCGVLKIOPIBJT-HNNXBMFYSA-N
MW448.43 g/mol
LogP1.81
Rot. Bonds7

About 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 52937241) has the molecular formula C21H22F2N4O5 and a molecular weight of 448.43 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID52937241
Molecular FormulaC21H22F2N4O5
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C[C@H](O)CO
InChIInChI=1S/C21H22F2N4O5/c22-13-1-2-17(16(23)8-13)32-18-7-12-9-24-21(25-14-3-5-31-6-4-14)26-19(12)27(20(18)30)10-15(29)11-28/h1-2,7-9,14-15,28-29H,3-6,10-11H2,(H,24,25,26)/t15-/m0/s1
InChIKeyJZCGVLKIOPIBJT-HNNXBMFYSA-N
XLogP1.81
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 52937241) is 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C[C@H](O)CO.
What is the InChIKey of 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JZCGVLKIOPIBJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F2N4O5/c22-13-1-2-17(16(23)8-13)32-18-7-12-9-24-21(25-14-3-5-31-6-4-14)26-19(12)27(20(18)30)10-15(29)11-28/h1-2,7-9,14-15,28-29H,3-6,10-11H2,(H,24,25,26)/t15-/m0/s1.
What are the key properties of 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 448.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 52937241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).