2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

C18H17F2N5O3 — CID 145089241

IUPAC2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2CCOCC2(c2cc(Oc3ncncc3F)ccc2F)N=C1N
InChIInChI=1S/C18H17F2N5O3/c1-25-16(26)11-4-5-27-8-18(11,24-17(25)21)12-6-10(2-3-13(12)19)28-15-14(20)7-22-9-23-15/h2-3,6-7,9,11H,4-5,8H2,1H3,(H2,21,24)
InChIKeyFCGPBGDPMOMRIY-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.57
Rot. Bonds3

About 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (PubChem CID 145089241) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
PubChem CID145089241
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2CCOCC2(c2cc(Oc3ncncc3F)ccc2F)N=C1N
InChIInChI=1S/C18H17F2N5O3/c1-25-16(26)11-4-5-27-8-18(11,24-17(25)21)12-6-10(2-3-13(12)19)28-15-14(20)7-22-9-23-15/h2-3,6-7,9,11H,4-5,8H2,1H3,(H2,21,24)
InChIKeyFCGPBGDPMOMRIY-UHFFFAOYSA-N
XLogP1.57
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

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
2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089207
(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001024
(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
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
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
(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
CID 130302452
2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
CID 145089253
(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine
CID 145089175
(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
(4aR,6R,8aS)-2-amino-8a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2,4-difluorophenyl]-6-(methoxymethyl)-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;(4aR,6R,8aS)-2-amino-6-cyclopropyl-8a-[5-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;(4aR,6R,8aS)-2-amino-6-cyclopropyl-8a-[2-fluoro-5-[(3-methylcyclobutyl)methoxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;(4aR,6R,8aS)-2-amino-6-(difluoromethyl)-8a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;(6R,8aS)-2-amino-6-cyclopropyl-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 162169802
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 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is CN1C(=O)C2CCOCC2(c2cc(Oc3ncncc3F)ccc2F)N=C1N.
What is the InChIKey of 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The InChIKey is FCGPBGDPMOMRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-25-16(26)11-4-5-27-8-18(11,24-17(25)21)12-6-10(2-3-13(12)19)28-15-14(20)7-22-9-23-15/h2-3,6-7,9,11H,4-5,8H2,1H3,(H2,21,24).
What are the key properties of 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one has a molecular weight of 389.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 145089241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).