N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C149H171F10N35O12S4 — CID 158178190

About N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 158178190) has the molecular formula C149H171F10N35O12S4 and a molecular weight of 2962.49 g/mol. Its IUPAC name is N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 158178190
• Molecular Formula: C149H171F10N35O12S4
• Molecular Weight: 2962.49 g/mol
• Exact Mass: 2960.26
• IUPAC Name: N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)Nc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.[H]/N=C(/NC(=O)c1ccc(C2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Cc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(SCc2cc(F)cc(F)c2)cnc1N.[H]/N=C(\NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)c(C)nc1N
• InChI: InChI=1S/2C30H35F2N7O2S.C30H35F2N7O2.C30H34F2N6O2S.C29H32F2N8O4S/c1-18-27(42-23-14-19(31)13-20(32)15-23)17-25(28(33)35-18)29(34)37-30(40)24-4-3-22(39-9-7-38(2)8-10-39)16-26(24)36-21-5-11-41-12-6-21;1-38-6-8-39(9-7-38)23-2-3-25(27(15-23)36-22-4-10-41-11-5-22)30(40)37-29(34)26-16-24(17-35-28(26)33)42-18-19-12-20(31)14-21(32)13-19;1-38-6-8-39(9-7-38)24-2-3-25(27(17-24)36-23-4-10-41-11-5-23)30(40)37-29(34)26-15-20(18-35-28(26)33)12-19-13-21(31)16-22(32)14-19;1-38-8-4-18(5-9-38)19-2-3-25(27(12-19)36-22-6-10-40-11-7-22)30(39)37-29(34)26-16-24(17-35-28(26)33)41-23-14-20(31)13-21(32)15-23;1-38-6-8-39(9-7-38)22-2-3-24(26(15-22)33-20-4-10-43-11-5-20)29(40)34-28-25-16-23(17-32-27(25)35-36-28)44(41,42)37-21-13-18(30)12-19(31)14-21/h3-4,13-17,21,36H,5-12H2,1-2H3,(H2,33,35)(H2,34,37,40);2-3,12-17,22,36H,4-11,18H2,1H3,(H2,33,35)(H2,34,37,40);2-3,13-18,23,36H,4-12H2,1H3,(H2,33,35)(H2,34,37,40);2-3,12-18,22,36H,4-11H2,1H3,(H2,33,35)(H2,34,37,39);2-3,12-17,20,33,37H,4-11H2,1H3,(H2,32,34,35,36,40)
• InChIKey: FYGGJJJQJQVDBQ-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 619.74 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 37
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2962.49
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 158178190) is N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)Nc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.[H]/N=C(/NC(=O)c1ccc(C2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Cc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(SCc2cc(F)cc(F)c2)cnc1N.[H]/N=C(\NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)c(C)nc1N.

What is the InChIKey of N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is FYGGJJJQJQVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35F2N7O2S.C30H35F2N7O2.C30H34F2N6O2S.C29H32F2N8O4S/c1-18-27(42-23-14-19(31)13-20(32)15-23)17-25(28(33)35-18)29(34)37-30(40)24-4-3-22(39-9-7-38(2)8-10-39)16-26(24)36-21-5-11-41-12-6-21;1-38-6-8-39(9-7-38)23-2-3-25(27(15-23)36-22-4-10-41-11-5-22)30(40)37-29(34)26-16-24(17-35-28(26)33)42-18-19-12-20(31)14-21(32)13-19;1-38-6-8-39(9-7-38)24-2-3-25(27(17-24)36-23-4-10-41-11-5-23)30(40)37-29(34)26-15-20(18-35-28(26)33)12-19-13-21(31)16-22(32)14-19;1-38-8-4-18(5-9-38)19-2-3-25(27(12-19)36-22-6-10-40-11-7-22)30(39)37-29(34)26-16-24(17-35-28(26)33)41-23-14-20(31)13-21(32)15-23;1-38-6-8-39(9-7-38)22-2-3-24(26(15-22)33-20-4-10-43-11-5-20)29(40)34-28-25-16-23(17-32-27(25)35-36-28)44(41,42)37-21-13-18(30)12-19(31)14-21/h3-4,13-17,21,36H,5-12H2,1-2H3,(H2,33,35)(H2,34,37,40);2-3,12-17,22,36H,4-11,18H2,1H3,(H2,33,35)(H2,34,37,40);2-3,13-18,23,36H,4-12H2,1H3,(H2,33,35)(H2,34,37,40);2-3,12-18,22,36H,4-11H2,1H3,(H2,33,35)(H2,34,37,39);2-3,12-17,20,33,37H,4-11H2,1H3,(H2,32,34,35,36,40).

What are the key properties of N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 2962.49 g/mol, XLogP of 21.34, 37 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-[(3,5-difluorophenyl)methyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]pyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 158178190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).