N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide

C150H164F10N38O10S — CID 158152667

About N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide

N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide (PubChem CID 158152667) has the molecular formula C150H164F10N38O10S and a molecular weight of 2881.26 g/mol. Its IUPAC name is N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 158152667
• Molecular Formula: C150H164F10N38O10S
• Molecular Weight: 2881.26 g/mol
• Exact Mass: 2879.31
• IUPAC Name: N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide
• SMILES: CN(C)CCCN(C)c1ccc(C(=O)Nc2[nH]nc3ncc(C#Cc4cc(F)cc(F)c4)nc23)c(NC2CCOCC2)c1.CN(C)CCCN(C)c1ccc(C(=O)Nc2[nH]nc3ncc(Sc4cc(F)cc(F)c4)nc23)c(NC2CCOCC2)c1.CN1CCC(c2ccc(C(=O)Nc3[nH]nc4ncc(C#Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCC(c2ccc(C(=O)Nc3[nH]nc4ncc(Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H34F2N8O2.C31H31F2N7O2.C30H33F2N7O2.C29H34F2N8O2S.C29H32F2N8O2/c1-40(2)11-4-12-41(3)25-7-8-26(27(18-25)35-23-9-13-43-14-10-23)31(42)37-30-28-29(38-39-30)34-19-24(36-28)6-5-20-15-21(32)17-22(33)16-20;1-40-10-6-20(7-11-40)21-3-5-26(27(16-21)35-24-8-12-42-13-9-24)31(41)37-30-28-29(38-39-30)34-18-25(36-28)4-2-19-14-22(32)17-23(33)15-19;1-39-8-4-19(5-9-39)20-2-3-25(26(15-20)34-23-6-10-41-11-7-23)30(40)36-29-27-28(37-38-29)33-17-24(35-27)14-18-12-21(31)16-22(32)13-18;1-38(2)9-4-10-39(3)21-5-6-23(24(16-21)33-20-7-11-41-12-8-20)29(40)35-28-26-27(36-37-28)32-17-25(34-26)42-22-14-18(30)13-19(31)15-22;1-38-6-8-39(9-7-38)23-2-3-24(25(16-23)33-21-4-10-41-11-5-21)29(40)35-28-26-27(36-37-28)32-17-22(34-26)14-18-12-19(30)15-20(31)13-18/h7-8,15-19,23,35H,4,9-14H2,1-3H3,(H2,34,37,38,39,42);3,5,14-18,20,24,35H,6-13H2,1H3,(H2,34,37,38,39,41);2-3,12-13,15-17,19,23,34H,4-11,14H2,1H3,(H2,33,36,37,38,40);5-6,13-17,20,33H,4,7-12H2,1-3H3,(H2,32,35,36,37,40);2-3,12-13,15-17,21,33H,4-11,14H2,1H3,(H2,32,35,36,37,40)
• InChIKey: FVHPORURGFMYSH-UHFFFAOYSA-N
• XLogP: 22.65
• TPSA: 550.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 39
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2881.26
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide (CID 158152667) is N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide is CN(C)CCCN(C)c1ccc(C(=O)Nc2[nH]nc3ncc(C#Cc4cc(F)cc(F)c4)nc23)c(NC2CCOCC2)c1.CN(C)CCCN(C)c1ccc(C(=O)Nc2[nH]nc3ncc(Sc4cc(F)cc(F)c4)nc23)c(NC2CCOCC2)c1.CN1CCC(c2ccc(C(=O)Nc3[nH]nc4ncc(C#Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCC(c2ccc(C(=O)Nc3[nH]nc4ncc(Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Cc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide?

The InChIKey is FVHPORURGFMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N8O2.C31H31F2N7O2.C30H33F2N7O2.C29H34F2N8O2S.C29H32F2N8O2/c1-40(2)11-4-12-41(3)25-7-8-26(27(18-25)35-23-9-13-43-14-10-23)31(42)37-30-28-29(38-39-30)34-19-24(36-28)6-5-20-15-21(32)17-22(33)16-20;1-40-10-6-20(7-11-40)21-3-5-26(27(16-21)35-24-8-12-42-13-9-24)31(41)37-30-28-29(38-39-30)34-18-25(36-28)4-2-19-14-22(32)17-23(33)15-19;1-39-8-4-19(5-9-39)20-2-3-25(26(15-20)34-23-6-10-41-11-7-23)30(40)36-29-27-28(37-38-29)33-17-24(35-27)14-18-12-21(31)16-22(32)13-18;1-38(2)9-4-10-39(3)21-5-6-23(24(16-21)33-20-7-11-41-12-8-20)29(40)35-28-26-27(36-37-28)32-17-25(34-26)42-22-14-18(30)13-19(31)15-22;1-38-6-8-39(9-7-38)23-2-3-24(25(16-23)33-21-4-10-41-11-5-21)29(40)35-28-26-27(36-37-28)32-17-22(34-26)14-18-12-19(30)15-20(31)13-18/h7-8,15-19,23,35H,4,9-14H2,1-3H3,(H2,34,37,38,39,42);3,5,14-18,20,24,35H,6-13H2,1H3,(H2,34,37,38,39,41);2-3,12-13,15-17,19,23,34H,4-11,14H2,1H3,(H2,33,36,37,38,40);5-6,13-17,20,33H,4,7-12H2,1-3H3,(H2,32,35,36,37,40);2-3,12-13,15-17,21,33H,4-11,14H2,1H3,(H2,32,35,36,37,40).

What are the key properties of N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide?

N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 2881.26 g/mol, XLogP of 22.65, 39 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide;N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 158152667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).