3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile

C92H82N26O4S4 — CID 159580131

IUPAC3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C2CN(c3ccccn3)C[C@]2(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(c3cccnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncc(C#N)c3)cs2)C1
InChIInChI=1S/C24H22N6OS.C23H21N7OS.C23H20N6OS.C22H19N7OS/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25;1-14-4-3-5-27-20(14)30-11-18-21(31)29(2)22(25)28-23(18,13-30)19-7-17(12-32-19)16-6-15(8-24)9-26-10-16;1-28-21(30)19-12-29(18-6-3-7-26-11-18)14-23(19,27-22(28)25)20-9-17(13-31-20)16-5-2-4-15(8-16)10-24;1-28-20(30)17-11-29(19-4-2-3-5-26-19)13-22(17,27-21(28)24)18-7-16(12-31-18)15-6-14(8-23)9-25-10-15/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28);3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28);2-9,11,13,19H,12,14H2,1H3,(H2,25,27);2-7,9-10,12,17H,11,13H2,1H3,(H2,24,27)/t19?,24-;18?,23-;19?,23-;17?,22-/m0000/s1
InChIKeyMIXIDGRMNNZSEW-ADLVZGSRSA-N
MW1744.11 g/mol
LogP10.61
Rot. Bonds12

About 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile

3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 159580131) has the molecular formula C92H82N26O4S4 and a molecular weight of 1744.11 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID159580131
Molecular FormulaC92H82N26O4S4
Molecular Weight1744.11 g/mol
Exact Mass1742.59
IUPAC Name3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C2CN(c3ccccn3)C[C@]2(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(c3cccnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncc(C#N)c3)cs2)C1
InChIInChI=1S/C24H22N6OS.C23H21N7OS.C23H20N6OS.C22H19N7OS/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25;1-14-4-3-5-27-20(14)30-11-18-21(31)29(2)22(25)28-23(18,13-30)19-7-17(12-32-19)16-6-15(8-24)9-26-10-16;1-28-21(30)19-12-29(18-6-3-7-26-11-18)14-23(19,27-22(28)25)20-9-17(13-31-20)16-5-2-4-15(8-16)10-24;1-28-20(30)17-11-29(19-4-2-3-5-26-19)13-22(17,27-21(28)24)18-7-16(12-31-18)15-6-14(8-23)9-25-10-15/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28);3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28);2-9,11,13,19H,12,14H2,1H3,(H2,25,27);2-7,9-10,12,17H,11,13H2,1H3,(H2,24,27)/t19?,24-;18?,23-;19?,23-;17?,22-/m0000/s1
InChIKeyMIXIDGRMNNZSEW-ADLVZGSRSA-N
XLogP10.61
TPSA420.22 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.11
LogP ≤ 510.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 162102628
3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-(pyridine-3-carbonyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-(pyridine-4-carbonyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
CID 157999356
(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 158613303
2-(4-cyanophenyl)-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)propanamide;3-imidazol-1-yl-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)propanamide;N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-3-pyrimidin-5-ylpropanamide;N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-3-(3H-1,2,4-triazol-5-yl)propanamide
CID 158900421
2-amino-5-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;2-amino-5-cyclopropyl-3-methyl-5-[3-(2-methyl-4-pyridinyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-thiophen-2-yl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-thiophen-2-yl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one
CID 159054735
(6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 159161959
(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 159381007
(6S)-2-amino-6-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-1-ynylphenyl)-1,2-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrazin-2-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 159526251
3-[5-[(4S,5S)-2-amino-5-(2,1,3-benzothiadiazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 160202120
2-[8-amino-5-(4-methylthiophen-2-yl)imidazo[1,2-a]pyrazin-2-yl]-N-[(3R)-piperidin-3-yl]acetamide;5-[8-amino-2-[(3S)-piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-2-carbonitrile;5-(1-benzothiophen-3-yl)-2-piperidin-3-ylimidazo[1,2-a]pyrazin-8-amine;5-(5-methylthiophen-2-yl)-2-[(3S)-piperidin-3-yl]imidazo[1,2-a]pyrazin-8-amine;[5-(4-methylthiophen-2-yl)-2-[(3S)-piperidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]urea
CID 160224530
3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
CID 160743409
5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
CID 160764850

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 159580131) is 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile is CN1C(=O)C2CN(c3ccccn3)C[C@]2(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(c3cccnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncc(C#N)c3)cs2)C1.
What is the InChIKey of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is MIXIDGRMNNZSEW-ADLVZGSRSA-N. The full InChI is InChI=1S/C24H22N6OS.C23H21N7OS.C23H20N6OS.C22H19N7OS/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25;1-14-4-3-5-27-20(14)30-11-18-21(31)29(2)22(25)28-23(18,13-30)19-7-17(12-32-19)16-6-15(8-24)9-26-10-16;1-28-21(30)19-12-29(18-6-3-7-26-11-18)14-23(19,27-22(28)25)20-9-17(13-31-20)16-5-2-4-15(8-16)10-24;1-28-20(30)17-11-29(19-4-2-3-5-26-19)13-22(17,27-21(28)24)18-7-16(12-31-18)15-6-14(8-23)9-25-10-15/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28);3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28);2-9,11,13,19H,12,14H2,1H3,(H2,25,27);2-7,9-10,12,17H,11,13H2,1H3,(H2,24,27)/t19?,24-;18?,23-;19?,23-;17?,22-/m0000/s1.
What are the key properties of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile?
3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 1744.11 g/mol, XLogP of 10.61, 12 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-3-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;5-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159580131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).