2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile

C20H18FN5O3 — CID 145089223

IUPAC2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESCN1C(=O)C2CCOCC2(c2cc(Oc3cc(C#N)ccn3)ccc2F)N=C1N
InChIInChI=1S/C20H18FN5O3/c1-26-18(27)14-5-7-28-11-20(14,25-19(26)23)15-9-13(2-3-16(15)21)29-17-8-12(10-22)4-6-24-17/h2-4,6,8-9,14H,5,7,11H2,1H3,(H2,23,25)
InChIKeyHHGSHUXSOPWHFL-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.90
Rot. Bonds3

About 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile

2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile (PubChem CID 145089223) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
PubChem CID145089223
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESCN1C(=O)C2CCOCC2(c2cc(Oc3cc(C#N)ccn3)ccc2F)N=C1N
InChIInChI=1S/C20H18FN5O3/c1-26-18(27)14-5-7-28-11-20(14,25-19(26)23)15-9-13(2-3-16(15)21)29-17-8-12(10-22)4-6-24-17/h2-4,6,8-9,14H,5,7,11H2,1H3,(H2,23,25)
InChIKeyHHGSHUXSOPWHFL-UHFFFAOYSA-N
XLogP1.90
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile with MolForge

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Related Compounds

(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-pyrazin-2-yloxyphenyl)-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089203
(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-(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-(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
2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 166651810
2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 137406884
N-[3-(2-amino-3-methyl-4-oxo-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl)-4-fluorophenyl]-5-cyanopyrazine-2-carboxamide
CID 163828941
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile?
The IUPAC name of 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) is 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile is CN1C(=O)C2CCOCC2(c2cc(Oc3cc(C#N)ccn3)ccc2F)N=C1N.
What is the InChIKey of 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile?
The InChIKey is HHGSHUXSOPWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-26-18(27)14-5-7-28-11-20(14,25-19(26)23)15-9-13(2-3-16(15)21)29-17-8-12(10-22)4-6-24-17/h2-4,6,8-9,14H,5,7,11H2,1H3,(H2,23,25).
What are the key properties of 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile?
2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile has a molecular weight of 395.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 145089223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).