(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one

C20H20F2N4O3 — CID 145089153

IUPAC(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2(C)CCOC[C@]2(c2cc(Oc3ncccc3F)ccc2F)N=C1N
InChIInChI=1S/C20H20F2N4O3/c1-19-7-9-28-11-20(19,25-18(23)26(2)17(19)27)13-10-12(5-6-14(13)21)29-16-15(22)4-3-8-24-16/h3-6,8,10H,7,9,11H2,1-2H3,(H2,23,25)/t19?,20-/m1/s1
InChIKeySERROVWJYGBQFA-GFOWMXPYSA-N
MW402.40 g/mol
LogP2.56
Rot. Bonds3

About (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one

(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one (PubChem CID 145089153) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one
PubChem CID145089153
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2(C)CCOC[C@]2(c2cc(Oc3ncccc3F)ccc2F)N=C1N
InChIInChI=1S/C20H20F2N4O3/c1-19-7-9-28-11-20(19,25-18(23)26(2)17(19)27)13-10-12(5-6-14(13)21)29-16-15(22)4-3-8-24-16/h3-6,8,10H,7,9,11H2,1-2H3,(H2,23,25)/t19?,20-/m1/s1
InChIKeySERROVWJYGBQFA-GFOWMXPYSA-N
XLogP2.56
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089241
2-amino-8a-(2-fluoro-5-pyrazin-2-yloxyphenyl)-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089203
(4aR,8aS)-2-amino-8a-[2-fluoro-5-[(4-methoxy-2-pyridinyl)oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001039
(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90380068
2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
CID 145089223
(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001024
2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089207
2-amino-8a-[2-fluoro-5-[[2-(1,2,4-triazol-1-yl)-4-pyridinyl]oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089182
(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56948571
2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
CID 145089253
2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727533
2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine
CID 145089238

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one?
The IUPAC name of (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one (CID 145089153) is (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one?
The canonical SMILES for (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one is CN1C(=O)C2(C)CCOC[C@]2(c2cc(Oc3ncccc3F)ccc2F)N=C1N.
What is the InChIKey of (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one?
The InChIKey is SERROVWJYGBQFA-GFOWMXPYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-19-7-9-28-11-20(19,25-18(23)26(2)17(19)27)13-10-12(5-6-14(13)21)29-16-15(22)4-3-8-24-16/h3-6,8,10H,7,9,11H2,1-2H3,(H2,23,25)/t19?,20-/m1/s1.
What are the key properties of (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one?
(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one has a molecular weight of 402.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 145089153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).