4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one

C129H146N40O16S5 — CID 161299406

IUPAC4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3ncc(-c4cncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2ncc(-c3c(OC)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)nc2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C26H30N8O4S.C26H28N8O3S.2C26H30N8O3S.C25H28N8O3S/c1-5-15(3)34-24-22(29-13-19(32-24)20-21(16-7-8-16)30-14-31-25(20)38-4)33-23(26(34)35)28-11-17-9-10-18(12-27-17)39(36,37)6-2;1-3-38(36,37)19-9-8-18(28-11-19)10-29-24-26(35)34(15(2)16-4-5-16)25-23(33-24)30-13-21(32-25)20-12-27-14-31-22(20)17-6-7-17;1-5-15(3)34-25-23(29-13-19(32-25)21-16(4)30-14-31-22(21)18-8-9-18)33-24(26(34)35)28-12-17-7-10-20(27-11-17)38(36,37)6-2;1-5-15(3)34-25-23(29-13-20(32-25)21-16(4)30-14-31-22(21)17-7-8-17)33-24(26(34)35)28-11-18-9-10-19(12-27-18)38(36,37)6-2;1-5-14(2)33-24-22(28-12-19(31-24)20-15(3)29-13-30-21(20)16-6-7-16)32-23(25(33)34)27-10-17-8-9-18(11-26-17)37(4,35)36/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,29,33);8-9,11-17H,3-7,10H2,1-2H3,(H,29,30,33);7,10-11,13-15,18H,5-6,8-9,12H2,1-4H3,(H,28,29,33);9-10,12-15,17H,5-8,11H2,1-4H3,(H,28,29,33);8-9,11-14,16H,5-7,10H2,1-4H3,(H,27,28,32)/t4*15-;14-/m00000/s1
InChIKeyVHKFCHJOOVDQEC-MTNSZLDESA-N
MW2673.19 g/mol
LogP17.01
Rot. Bonds45

About 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one

4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one (PubChem CID 161299406) has the molecular formula C129H146N40O16S5 and a molecular weight of 2673.19 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
PubChem CID161299406
Molecular FormulaC129H146N40O16S5
Molecular Weight2673.19 g/mol
Exact Mass2671.04
IUPAC Name4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3ncc(-c4cncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2ncc(-c3c(OC)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)nc2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C26H30N8O4S.C26H28N8O3S.2C26H30N8O3S.C25H28N8O3S/c1-5-15(3)34-24-22(29-13-19(32-24)20-21(16-7-8-16)30-14-31-25(20)38-4)33-23(26(34)35)28-11-17-9-10-18(12-27-17)39(36,37)6-2;1-3-38(36,37)19-9-8-18(28-11-19)10-29-24-26(35)34(15(2)16-4-5-16)25-23(33-24)30-13-21(32-25)20-12-27-14-31-22(20)17-6-7-17;1-5-15(3)34-25-23(29-13-19(32-25)21-16(4)30-14-31-22(21)18-8-9-18)33-24(26(34)35)28-12-17-7-10-20(27-11-17)38(36,37)6-2;1-5-15(3)34-25-23(29-13-20(32-25)21-16(4)30-14-31-22(21)17-7-8-17)33-24(26(34)35)28-11-18-9-10-19(12-27-18)38(36,37)6-2;1-5-14(2)33-24-22(28-12-19(31-24)20-15(3)29-13-30-21(20)16-6-7-16)32-23(25(33)34)27-10-17-8-9-18(11-26-17)37(4,35)36/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,29,33);8-9,11-17H,3-7,10H2,1-2H3,(H,29,30,33);7,10-11,13-15,18H,5-6,8-9,12H2,1-4H3,(H,28,29,33);9-10,12-15,17H,5-8,11H2,1-4H3,(H,28,29,33);8-9,11-14,16H,5-7,10H2,1-4H3,(H,27,28,32)/t4*15-;14-/m00000/s1
InChIKeyVHKFCHJOOVDQEC-MTNSZLDESA-N
XLogP17.01
TPSA736.78 Ų
H-Bond Donors5
H-Bond Acceptors56
Rotatable Bonds45
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002673.19
LogP ≤ 517.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1056

Analyze 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-4-[(1S)-1-cyclopropylethyl]-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-pentan-3-ylpyrazino[2,3-b]pyrazin-3-one;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one
CID 165037671
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140927993
4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
CID 130270228
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
CID 162672802
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 139437605
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 157127545
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one
CID 140928014
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one
CID 139437401
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methylamino]pteridin-7-one
CID 144947516
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?
The IUPAC name of 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one (CID 161299406) is 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one.
What is the SMILES notation for 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?
The canonical SMILES for 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one is CCS(=O)(=O)c1ccc(CNc2nc3ncc(-c4cncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2ncc(-c3c(OC)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)nc2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21.CC[C@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cn2)nc2ncc(-c3c(C)ncnc3C3CC3)nc21.
What is the InChIKey of 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?
The InChIKey is VHKFCHJOOVDQEC-MTNSZLDESA-N. The full InChI is InChI=1S/C26H30N8O4S.C26H28N8O3S.2C26H30N8O3S.C25H28N8O3S/c1-5-15(3)34-24-22(29-13-19(32-24)20-21(16-7-8-16)30-14-31-25(20)38-4)33-23(26(34)35)28-11-17-9-10-18(12-27-17)39(36,37)6-2;1-3-38(36,37)19-9-8-18(28-11-19)10-29-24-26(35)34(15(2)16-4-5-16)25-23(33-24)30-13-21(32-25)20-12-27-14-31-22(20)17-6-7-17;1-5-15(3)34-25-23(29-13-19(32-25)21-16(4)30-14-31-22(21)18-8-9-18)33-24(26(34)35)28-12-17-7-10-20(27-11-17)38(36,37)6-2;1-5-15(3)34-25-23(29-13-20(32-25)21-16(4)30-14-31-22(21)17-7-8-17)33-24(26(34)35)28-11-18-9-10-19(12-27-18)38(36,37)6-2;1-5-14(2)33-24-22(28-12-19(31-24)20-15(3)29-13-30-21(20)16-6-7-16)32-23(25(33)34)27-10-17-8-9-18(11-26-17)37(4,35)36/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,29,33);8-9,11-17H,3-7,10H2,1-2H3,(H,29,30,33);7,10-11,13-15,18H,5-6,8-9,12H2,1-4H3,(H,28,29,33);9-10,12-15,17H,5-8,11H2,1-4H3,(H,28,29,33);8-9,11-14,16H,5-7,10H2,1-4H3,(H,27,28,32)/t4*15-;14-/m00000/s1.
What are the key properties of 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?
4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one has a molecular weight of 2673.19 g/mol, XLogP of 17.01, 45 rotatable bonds, 5 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(6-ethylsulfonyl-3-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(2S)-butan-2-yl]-6-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one;4-[(1S)-1-cyclopropylethyl]-6-(4-cyclopropylpyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one is sourced from PubChem (CID 161299406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).