(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile

C138H146N30O9S3 — CID 159196931

IUPAC(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCC4)nc3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(C#N)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(C#N)ccn2)N=C1N.Cc1csc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)c1
InChIInChI=1S/2C22H24N4O2.2C21H21N5O.C19H19N3OS2.C18H23N5O.C15H14N4OS/c2*1-21(2,28)16-10-8-15(9-11-16)18-19(27)26(4)20(24)25-22(18,3)17-7-5-6-14(12-17)13-23;2*1-21(17-11-13(12-22)9-10-24-17)18(19(27)26(2)20(23)25-21)16-7-5-15(6-8-16)14-3-4-14;1-11-6-15(25-10-11)14-8-13(7-12-4-5-24-17(12)14)19(2)9-16(23)22(3)18(20)21-19;1-18(9-16(24)22(2)17(19)20-18)14-7-6-13-11-23(21-15(13)8-14)10-12-4-3-5-12;1-15(7-12(20)19(2)14(17)18-15)11-6-9-4-3-5-10(8-16)13(9)21-11/h2*5-12,18,28H,1-4H3,(H2,24,25);2*5-11,14,18H,3-4H2,1-2H3,(H2,23,25);4-8,10H,9H2,1-3H3,(H2,20,21);6-8,11-12H,3-5,9-10H2,1-2H3,(H2,19,20);3-6H,7H2,1-2H3,(H2,17,18)/t18-,22+;18-,22-;18-,21+;18-,21-;19-;18-;15-/m0101000/s1
InChIKeyKOTWGBQFWRFVRG-DIOXOMMNSA-N
MW2465.09 g/mol
LogP19.10
Rot. Bonds18

About (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile

(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 159196931) has the molecular formula C138H146N30O9S3 and a molecular weight of 2465.09 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
PubChem CID159196931
Molecular FormulaC138H146N30O9S3
Molecular Weight2465.09 g/mol
Exact Mass2463.11
IUPAC Name(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCC4)nc3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(C#N)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(C#N)ccn2)N=C1N.Cc1csc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)c1
InChIInChI=1S/2C22H24N4O2.2C21H21N5O.C19H19N3OS2.C18H23N5O.C15H14N4OS/c2*1-21(2,28)16-10-8-15(9-11-16)18-19(27)26(4)20(24)25-22(18,3)17-7-5-6-14(12-17)13-23;2*1-21(17-11-13(12-22)9-10-24-17)18(19(27)26(2)20(23)25-21)16-7-5-15(6-8-16)14-3-4-14;1-11-6-15(25-10-11)14-8-13(7-12-4-5-24-17(12)14)19(2)9-16(23)22(3)18(20)21-19;1-18(9-16(24)22(2)17(19)20-18)14-7-6-13-11-23(21-15(13)8-14)10-12-4-3-5-12;1-15(7-12(20)19(2)14(17)18-15)11-6-9-4-3-5-10(8-16)13(9)21-11/h2*5-12,18,28H,1-4H3,(H2,24,25);2*5-11,14,18H,3-4H2,1-2H3,(H2,23,25);4-8,10H,9H2,1-3H3,(H2,20,21);6-8,11-12H,3-5,9-10H2,1-2H3,(H2,19,20);3-6H,7H2,1-2H3,(H2,17,18)/t18-,22+;18-,22-;18-,21+;18-,21-;19-;18-;15-/m0101000/s1
InChIKeyKOTWGBQFWRFVRG-DIOXOMMNSA-N
XLogP19.10
TPSA613.84 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002465.09
LogP ≤ 519.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Analyze (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 160987000
(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
CID 157596386
(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
CID 158538895
(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 160849213
3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one
CID 161332280
3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]-5-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyrimidin-5-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161893453

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (CID 159196931) is (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCC4)nc3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(C#N)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(C#N)ccn2)N=C1N.Cc1csc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)c1.
What is the InChIKey of (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is KOTWGBQFWRFVRG-DIOXOMMNSA-N. The full InChI is InChI=1S/2C22H24N4O2.2C21H21N5O.C19H19N3OS2.C18H23N5O.C15H14N4OS/c2*1-21(2,28)16-10-8-15(9-11-16)18-19(27)26(4)20(24)25-22(18,3)17-7-5-6-14(12-17)13-23;2*1-21(17-11-13(12-22)9-10-24-17)18(19(27)26(2)20(23)25-21)16-7-5-15(6-8-16)14-3-4-14;1-11-6-15(25-10-11)14-8-13(7-12-4-5-24-17(12)14)19(2)9-16(23)22(3)18(20)21-19;1-18(9-16(24)22(2)17(19)20-18)14-7-6-13-11-23(21-15(13)8-14)10-12-4-3-5-12;1-15(7-12(20)19(2)14(17)18-15)11-6-9-4-3-5-10(8-16)13(9)21-11/h2*5-12,18,28H,1-4H3,(H2,24,25);2*5-11,14,18H,3-4H2,1-2H3,(H2,23,25);4-8,10H,9H2,1-3H3,(H2,20,21);6-8,11-12H,3-5,9-10H2,1-2H3,(H2,19,20);3-6H,7H2,1-2H3,(H2,17,18)/t18-,22+;18-,22-;18-,21+;18-,21-;19-;18-;15-/m0101000/s1.
What are the key properties of (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 2465.09 g/mol, XLogP of 19.10, 18 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-4-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[7-(4-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 159196931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).