2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen

C76H79N25O4 — CID 158424034

IUPAC2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(N5CCC(N)C5)cc4)o3)n2)ccn1.COC[C@@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(N3CCN(C)CC3)cc2)o1.[H][H]
InChIInChI=1S/C27H28N8O.C25H25N9O.C24H24N8O2.H2/c1-18-24(31-22(16-30-18)20-9-10-29-23(15-20)27(2,3)17-28)26-33-32-25(36-26)19-5-7-21(8-6-19)35-13-11-34(4)12-14-35;1-25(2,14-26)20-11-16(7-9-29-20)19-12-30-22(28)21(31-19)24-33-32-23(35-24)15-3-5-18(6-4-15)34-10-8-17(27)13-34;1-24(2,13-25)19-10-16(8-9-28-19)18-11-29-21(27)20(30-18)23-32-31-22(34-23)15-6-4-14(5-7-15)17(26)12-33-3;/h5-10,15-16H,11-14H2,1-4H3;3-7,9,11-12,17H,8,10,13,27H2,1-2H3,(H2,28,30);4-11,17H,12,26H2,1-3H3,(H2,27,29);1H/t;;17-;/m..1./s1
InChIKeyHAVHPJSWVNRKQO-YPATWDRESA-N
MW1406.64 g/mol
LogP10.82
Rot. Bonds17

About 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen

2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen (PubChem CID 158424034) has the molecular formula C76H79N25O4 and a molecular weight of 1406.64 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
PubChem CID158424034
Molecular FormulaC76H79N25O4
Molecular Weight1406.64 g/mol
Exact Mass1405.67
IUPAC Name2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(N5CCC(N)C5)cc4)o3)n2)ccn1.COC[C@@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(N3CCN(C)CC3)cc2)o1.[H][H]
InChIInChI=1S/C27H28N8O.C25H25N9O.C24H24N8O2.H2/c1-18-24(31-22(16-30-18)20-9-10-29-23(15-20)27(2,3)17-28)26-33-32-25(36-26)19-5-7-21(8-6-19)35-13-11-34(4)12-14-35;1-25(2,14-26)20-11-16(7-9-29-20)19-12-30-22(28)21(31-19)24-33-32-23(35-24)15-3-5-18(6-4-15)34-10-8-17(27)13-34;1-24(2,13-25)19-10-16(8-9-28-19)18-11-29-21(27)20(30-18)23-32-31-22(34-23)15-6-4-14(5-7-15)17(26)12-33-3;/h5-10,15-16H,11-14H2,1-4H3;3-7,9,11-12,17H,8,10,13,27H2,1-2H3,(H2,28,30);4-11,17H,12,26H2,1-3H3,(H2,27,29);1H/t;;17-;/m..1./s1
InChIKeyHAVHPJSWVNRKQO-YPATWDRESA-N
XLogP10.82
TPSA427.17 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.64
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Analyze 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The IUPAC name of 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen (CID 158424034) is 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen.
What is the SMILES notation for 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The canonical SMILES for 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen is CC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4ccc(N5CCC(N)C5)cc4)o3)n2)ccn1.COC[C@@H](N)c1ccc(-c2nnc(-c3nc(-c4ccnc(C(C)(C)C#N)c4)cnc3N)o2)cc1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(N3CCN(C)CC3)cc2)o1.[H][H].
What is the InChIKey of 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The InChIKey is HAVHPJSWVNRKQO-YPATWDRESA-N. The full InChI is InChI=1S/C27H28N8O.C25H25N9O.C24H24N8O2.H2/c1-18-24(31-22(16-30-18)20-9-10-29-23(15-20)27(2,3)17-28)26-33-32-25(36-26)19-5-7-21(8-6-19)35-13-11-34(4)12-14-35;1-25(2,14-26)20-11-16(7-9-29-20)19-12-30-22(28)21(31-19)24-33-32-23(35-24)15-3-5-18(6-4-15)34-10-8-17(27)13-34;1-24(2,13-25)19-10-16(8-9-28-19)18-11-29-21(27)20(30-18)23-32-31-22(34-23)15-6-4-14(5-7-15)17(26)12-33-3;/h5-10,15-16H,11-14H2,1-4H3;3-7,9,11-12,17H,8,10,13,27H2,1-2H3,(H2,28,30);4-11,17H,12,26H2,1-3H3,(H2,27,29);1H/t;;17-;/m..1./s1.
What are the key properties of 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen has a molecular weight of 1406.64 g/mol, XLogP of 10.82, 17 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[5-[4-[(1S)-1-amino-2-methoxyethyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-[4-[5-amino-6-[5-[4-(3-aminopyrrolidin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;2-methyl-2-[4-[5-methyl-6-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen is sourced from PubChem (CID 158424034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).