(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

C106H112F15N19O16 — CID 162169802

IUPAC(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
SMILESCC1CC(COc2ccc(F)c([C@]34CO[C@@H](C5CC5)C[C@H]3C(=O)N(C)C(N)=N4)c2)C1.CN1C(=O)C2C[C@H](C3CC3)OC[C@]2(c2cc(Oc3ncncc3F)ccc2F)N=C1N.CN1C(=O)[C@@H]2C[C@H](C(F)F)OC[C@]2(c2cc(Oc3ncc(F)cc3F)ccc2F)N=C1N.CN1C(=O)[C@@H]2C[C@H](C3CC3)OC[C@]2(c2cc(OCC3CC3(F)F)ccc2F)N=C1N.COC[C@H]1C[C@H]2C(=O)N(C)C(N)=N[C@@]2(c2cc(Oc3cc(F)cnc3F)c(F)cc2F)CO1
InChIInChI=1S/C23H30FN3O3.C21H20F4N4O4.C21H24F3N3O3.C21H21F2N5O3.C20H17F5N4O3/c1-13-7-14(8-13)11-29-16-5-6-19(24)17(9-16)23-12-30-20(15-3-4-15)10-18(23)21(28)27(2)22(25)26-23;1-29-19(30)13-4-11(8-31-2)32-9-21(13,28-20(29)26)12-5-16(15(24)6-14(12)23)33-17-3-10(22)7-27-18(17)25;1-27-18(28)15-7-17(11-2-3-11)30-10-20(15,26-19(27)25)14-6-13(4-5-16(14)22)29-9-12-8-21(12,23)24;1-28-19(29)14-7-17(11-2-3-11)30-9-21(14,27-20(28)24)13-6-12(4-5-15(13)22)31-18-16(23)8-25-10-26-18;1-29-18(30)12-6-15(16(24)25)31-8-20(12,28-19(29)26)11-5-10(2-3-13(11)22)32-17-14(23)4-9(21)7-27-17/h5-6,9,13-15,18,20H,3-4,7-8,10-12H2,1-2H3,(H2,25,26);3,5-7,11,13H,4,8-9H2,1-2H3,(H2,26,28);4-6,11-12,15,17H,2-3,7-10H2,1H3,(H2,25,26);4-6,8,10-11,14,17H,2-3,7,9H2,1H3,(H2,24,27);2-5,7,12,15-16H,6,8H2,1H3,(H2,26,28)/t13?,14?,18-,20+,23+;11-,13+,21-;12?,15-,17+,20+;14?,17-,21-;12-,15+,20+/m01010/s1
InChIKeyZNQCUKSEOFYWHZ-MJYPLZEOSA-N
MW2193.15 g/mol
LogP13.46
Rot. Bonds23

About (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

(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 (PubChem CID 162169802) has the molecular formula C106H112F15N19O16 and a molecular weight of 2193.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162169802
Molecular FormulaC106H112F15N19O16
Molecular Weight2193.15 g/mol
Exact Mass2191.83
IUPAC Name(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
SMILESCC1CC(COc2ccc(F)c([C@]34CO[C@@H](C5CC5)C[C@H]3C(=O)N(C)C(N)=N4)c2)C1.CN1C(=O)C2C[C@H](C3CC3)OC[C@]2(c2cc(Oc3ncncc3F)ccc2F)N=C1N.CN1C(=O)[C@@H]2C[C@H](C(F)F)OC[C@]2(c2cc(Oc3ncc(F)cc3F)ccc2F)N=C1N.CN1C(=O)[C@@H]2C[C@H](C3CC3)OC[C@]2(c2cc(OCC3CC3(F)F)ccc2F)N=C1N.COC[C@H]1C[C@H]2C(=O)N(C)C(N)=N[C@@]2(c2cc(Oc3cc(F)cnc3F)c(F)cc2F)CO1
InChIInChI=1S/C23H30FN3O3.C21H20F4N4O4.C21H24F3N3O3.C21H21F2N5O3.C20H17F5N4O3/c1-13-7-14(8-13)11-29-16-5-6-19(24)17(9-16)23-12-30-20(15-3-4-15)10-18(23)21(28)27(2)22(25)26-23;1-29-19(30)13-4-11(8-31-2)32-9-21(13,28-20(29)26)12-5-16(15(24)6-14(12)23)33-17-3-10(22)7-27-18(17)25;1-27-18(28)15-7-17(11-2-3-11)30-10-20(15,26-19(27)25)14-6-13(4-5-16(14)22)29-9-12-8-21(12,23)24;1-28-19(29)14-7-17(11-2-3-11)30-9-21(14,27-20(28)24)13-6-12(4-5-15(13)22)31-18-16(23)8-25-10-26-18;1-29-18(30)12-6-15(16(24)25)31-8-20(12,28-19(29)26)11-5-10(2-3-13(11)22)32-17-14(23)4-9(21)7-27-17/h5-6,9,13-15,18,20H,3-4,7-8,10-12H2,1-2H3,(H2,25,26);3,5-7,11,13H,4,8-9H2,1-2H3,(H2,26,28);4-6,11-12,15,17H,2-3,7-10H2,1H3,(H2,25,26);4-6,8,10-11,14,17H,2-3,7,9H2,1H3,(H2,24,27);2-5,7,12,15-16H,6,8H2,1H3,(H2,26,28)/t13?,14?,18-,20+,23+;11-,13+,21-;12?,15-,17+,20+;14?,17-,21-;12-,15+,20+/m01010/s1
InChIKeyZNQCUKSEOFYWHZ-MJYPLZEOSA-N
XLogP13.46
TPSA446.54 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.15
LogP ≤ 513.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC(COc2ccc(F)c([C@]34CO[C@@H](C5CC5)C[C@H]3C(=O)N(C)C(N)=N4)c2)C1.CN1C(=O)C2C[C@H](C3CC3)OC[C@]2(c2cc(Oc3ncncc3F)ccc2F)N=C1N.CN1C(=O)[C@@H]2C[C@H](C(F)F)OC[C@]2(c2cc(Oc3ncc(F)cc3F)ccc2F)N=C1N.CN1C(=O)[C@@H]2C[C@H](C3CC3)OC[C@]2(c2cc(OCC3CC3(F)F)ccc2F)N=C1N.COC[C@H]1C[C@H]2C(=O)N(C)C(N)=N[C@@]2(c2cc(Oc3cc(F)cnc3F)c(F)cc2F)CO1.
What is the InChIKey of (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?
The InChIKey is ZNQCUKSEOFYWHZ-MJYPLZEOSA-N. The full InChI is InChI=1S/C23H30FN3O3.C21H20F4N4O4.C21H24F3N3O3.C21H21F2N5O3.C20H17F5N4O3/c1-13-7-14(8-13)11-29-16-5-6-19(24)17(9-16)23-12-30-20(15-3-4-15)10-18(23)21(28)27(2)22(25)26-23;1-29-19(30)13-4-11(8-31-2)32-9-21(13,28-20(29)26)12-5-16(15(24)6-14(12)23)33-17-3-10(22)7-27-18(17)25;1-27-18(28)15-7-17(11-2-3-11)30-10-20(15,26-19(27)25)14-6-13(4-5-16(14)22)29-9-12-8-21(12,23)24;1-28-19(29)14-7-17(11-2-3-11)30-9-21(14,27-20(28)24)13-6-12(4-5-15(13)22)31-18-16(23)8-25-10-26-18;1-29-18(30)12-6-15(16(24)25)31-8-20(12,28-19(29)26)11-5-10(2-3-13(11)22)32-17-14(23)4-9(21)7-27-17/h5-6,9,13-15,18,20H,3-4,7-8,10-12H2,1-2H3,(H2,25,26);3,5-7,11,13H,4,8-9H2,1-2H3,(H2,26,28);4-6,11-12,15,17H,2-3,7-10H2,1H3,(H2,25,26);4-6,8,10-11,14,17H,2-3,7,9H2,1H3,(H2,24,27);2-5,7,12,15-16H,6,8H2,1H3,(H2,26,28)/t13?,14?,18-,20+,23+;11-,13+,21-;12?,15-,17+,20+;14?,17-,21-;12-,15+,20+/m01010/s1.
What are the key properties of (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?
(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 has a molecular weight of 2193.15 g/mol, XLogP of 13.46, 23 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162169802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).