2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one

C20H22F2N4O3 — CID 11384150

IUPAC2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC[C@@H](C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@@H](C)O)c2n1
InChIInChI=1S/C20H22F2N4O3/c1-4-11(2)24-20-23-9-13-7-17(29-16-6-5-14(21)8-15(16)22)19(28)26(10-12(3)27)18(13)25-20/h5-9,11-12,27H,4,10H2,1-3H3,(H,23,24,25)/t11-,12-/m1/s1
InChIKeyJWEZOMAWUGWFFP-VXGBXAGGSA-N
MW404.42 g/mol
LogP3.45
Rot. Bonds7

About 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one

2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 11384150) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID11384150
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC[C@@H](C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@@H](C)O)c2n1
InChIInChI=1S/C20H22F2N4O3/c1-4-11(2)24-20-23-9-13-7-17(29-16-6-5-14(21)8-15(16)22)19(28)26(10-12(3)27)18(13)25-20/h5-9,11-12,27H,4,10H2,1-3H3,(H,23,24,25)/t11-,12-/m1/s1
InChIKeyJWEZOMAWUGWFFP-VXGBXAGGSA-N
XLogP3.45
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one (CID 11384150) is 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one is CC[C@@H](C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@@H](C)O)c2n1.
What is the InChIKey of 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JWEZOMAWUGWFFP-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-4-11(2)24-20-23-9-13-7-17(29-16-6-5-14(21)8-15(16)22)19(28)26(10-12(3)27)18(13)25-20/h5-9,11-12,27H,4,10H2,1-3H3,(H,23,24,25)/t11-,12-/m1/s1.
What are the key properties of 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 404.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11384150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).