N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C143H160F10N36O11S5 — CID 159330291

About N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 159330291) has the molecular formula C143H160F10N36O11S5 and a molecular weight of 2909.41 g/mol. Its IUPAC name is N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-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-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 159330291
• Molecular Formula: C143H160F10N36O11S5
• Molecular Weight: 2909.41 g/mol
• Exact Mass: 2907.15
• IUPAC Name: N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-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)Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCC(F)(F)CC1)c1cc(Sc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2ccccc2C(N)=O)cnc1N.[H]/N=C(\NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)c1cc(Sc2cc(F)cc(F)c2)cnc1N
• InChI: InChI=1S/C30H33F4N7OS.C30H33F2N7O4S.C30H36N8O3S.C29H33F2N7O2S.C24H25F2N7OS/c1-40-8-10-41(11-9-40)21-2-3-24(26(15-21)38-20-4-6-30(33,34)7-5-20)29(42)39-28(36)25-16-23(17-37-27(25)35)43-22-13-18(31)12-19(32)14-22;1-38-6-8-39(9-7-38)23-2-3-25(27(15-23)34-22-4-10-43-11-5-22)30(40)35-29-26-16-24(17-33-28(26)36-37-29)44(41,42)18-19-12-20(31)14-21(32)13-19;1-37-10-12-38(13-11-37)20-6-7-22(25(16-20)35-19-8-14-41-15-9-19)30(40)36-28(32)24-17-21(18-34-27(24)31)42-26-5-3-2-4-23(26)29(33)39;1-37-6-8-38(9-7-37)21-2-3-24(26(15-21)35-20-4-10-40-11-5-20)29(39)36-28(33)25-16-23(17-34-27(25)32)41-22-13-18(30)12-19(31)14-22;1-32-6-8-33(9-7-32)18-4-2-17(3-5-18)30-24(34)31-23(28)21-13-20(14-29-22(21)27)35-19-11-15(25)10-16(26)12-19/h2-3,12-17,20,38H,4-11H2,1H3,(H2,35,37)(H2,36,39,42);2-3,12-17,22,34H,4-11,18H2,1H3,(H2,33,35,36,37,40);2-7,16-19,35H,8-15H2,1H3,(H2,31,34)(H2,33,39)(H2,32,36,40);2-3,12-17,20,35H,4-11H2,1H3,(H2,32,34)(H2,33,36,39);2-5,10-14H,6-9H2,1H3,(H2,27,29)(H3,28,30,31,34)
• InChIKey: LEWSRSZWPZMOIR-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 635.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 35
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2909.41
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-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-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 159330291) is N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-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-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-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-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-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)Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCC(F)(F)CC1)c1cc(Sc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)cnc1N.[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2ccccc2C(N)=O)cnc1N.[H]/N=C(\NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)c1cc(Sc2cc(F)cc(F)c2)cnc1N.

What is the InChIKey of N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is LEWSRSZWPZMOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N7OS.C30H33F2N7O4S.C30H36N8O3S.C29H33F2N7O2S.C24H25F2N7OS/c1-40-8-10-41(11-9-40)21-2-3-24(26(15-21)38-20-4-6-30(33,34)7-5-20)29(42)39-28(36)25-16-23(17-37-27(25)35)43-22-13-18(31)12-19(32)14-22;1-38-6-8-39(9-7-38)23-2-3-25(27(15-23)34-22-4-10-43-11-5-22)30(40)35-29-26-16-24(17-33-28(26)36-37-29)44(41,42)18-19-12-20(31)14-21(32)13-19;1-37-10-12-38(13-11-37)20-6-7-22(25(16-20)35-19-8-14-41-15-9-19)30(40)36-28(32)24-17-21(18-34-27(24)31)42-26-5-3-2-4-23(26)29(33)39;1-37-6-8-38(9-7-37)21-2-3-24(26(15-21)35-20-4-10-40-11-5-20)29(39)36-28(33)25-16-23(17-34-27(25)32)41-22-13-18(30)12-19(31)14-22;1-32-6-8-33(9-7-32)18-4-2-17(3-5-18)30-24(34)31-23(28)21-13-20(14-29-22(21)27)35-19-11-15(25)10-16(26)12-19/h2-3,12-17,20,38H,4-11H2,1H3,(H2,35,37)(H2,36,39,42);2-3,12-17,22,34H,4-11,18H2,1H3,(H2,33,35,36,37,40);2-7,16-19,35H,8-15H2,1H3,(H2,31,34)(H2,33,39)(H2,32,36,40);2-3,12-17,20,35H,4-11H2,1H3,(H2,32,34)(H2,33,36,39);2-5,10-14H,6-9H2,1H3,(H2,27,29)(H3,28,30,31,34).

What are the key properties of N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 2909.41 g/mol, XLogP of 20.59, 35 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(2-carbamoylphenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-2-[(4,4-difluorocyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide;N-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;1-[2-amino-5-(3,5-difluorophenyl)sulfanylpyridine-3-carboximidoyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 159330291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).