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

C22H26F2N4O3 — CID 59380359

IUPAC6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H](Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@@H](C)O)c2n1)C(C)(C)C
InChIInChI=1S/C22H26F2N4O3/c1-12(29)11-28-19-14(10-25-21(27-19)26-13(2)22(3,4)5)8-18(20(28)30)31-17-7-6-15(23)9-16(17)24/h6-10,12-13,29H,11H2,1-5H3,(H,25,26,27)/t12-,13+/m1/s1
InChIKeyQRNFLKQCKYACTD-OLZOCXBDSA-N
MW432.47 g/mol
LogP4.09
Rot. Bonds6

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

6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 59380359) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID59380359
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC Name6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@H](Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@@H](C)O)c2n1)C(C)(C)C
InChIInChI=1S/C22H26F2N4O3/c1-12(29)11-28-19-14(10-25-21(27-19)26-13(2)22(3,4)5)8-18(20(28)30)31-17-7-6-15(23)9-16(17)24/h6-10,12-13,29H,11H2,1-5H3,(H,25,26,27)/t12-,13+/m1/s1
InChIKeyQRNFLKQCKYACTD-OLZOCXBDSA-N
XLogP4.09
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11384150
6-(2,4-difluorophenoxy)-2-[[(2S)-1,4-dihydroxybutan-2-yl]amino]-8-[(2S)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11281996
6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 59681427
6-(2,4-difluorophenoxy)-8-[(2S)-2,3-dihydroxypropyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 52937241
6-(2,4-difluorophenoxy)-8-methyl-2-[[(2R)-1-(tetrazol-2-yl)propan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 44517632
6-(2,4-difluorophenoxy)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 59681430
6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one
CID 59097232
6-(2,4-difluorophenoxy)-8-[methyl(3-methylbutyl)amino]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434646
6-(2,4-difluorophenoxy)-2-methylsulfanyl-8-(3-methylsulfonylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 52937751
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 127040992
2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23434547

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one (CID 59380359) is 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one is C[C@H](Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@@H](C)O)c2n1)C(C)(C)C.
What is the InChIKey of 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QRNFLKQCKYACTD-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-12(29)11-28-19-14(10-25-21(27-19)26-13(2)22(3,4)5)8-18(20(28)30)31-17-7-6-15(23)9-16(17)24/h6-10,12-13,29H,11H2,1-5H3,(H,25,26,27)/t12-,13+/m1/s1.
What are the key properties of 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 432.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59380359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).