5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide

C114H95F7N26O6S3 — CID 160874568

About 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide

5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide (PubChem CID 160874568) has the molecular formula C114H95F7N26O6S3 and a molecular weight of 2154.38 g/mol. Its IUPAC name is 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide
• PubChem CID: 160874568
• Molecular Formula: C114H95F7N26O6S3
• Molecular Weight: 2154.38 g/mol
• Exact Mass: 2152.70
• IUPAC Name: 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide
• SMILES: Cc1cc([C@H](C)n2cnc3ccnc(NCc4ccc(-c5cc6c(N)ncnc6cn5)s4)c3c2=O)ccc1F.Cc1ccc(CNC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1F.Cc1ccc(CNC(=O)c2cccnc2N[C@@H](COc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1F
• InChI: InChI=1S/C29H24FN7OS.C29H26FN5O3.C28H22F4N6OS.C28H23FN8OS/c1-16-3-4-19(11-24(16)30)17(2)37-29(38)23-9-18(12-31)13-33-28(23)34-14-21-6-8-26(39-21)20-5-7-25-22(10-20)27(32)36-15-35-25;1-18-9-10-19(14-23(18)30)16-32-28(36)22-8-5-13-31-27(22)33-26(20-6-3-2-4-7-20)17-38-21-11-12-24-25(15-21)35-29(37)34-24;1-15-2-3-16(8-22(15)29)11-36-27(39)21-10-18(28(30,31)32)12-34-26(21)35-13-19-5-7-24(40-19)17-4-6-23-20(9-17)25(33)38-14-37-23;1-15-9-17(3-5-20(15)29)16(2)37-14-36-21-7-8-31-27(25(21)28(37)38)33-11-18-4-6-24(39-18)22-10-19-23(12-32-22)34-13-35-26(19)30/h3-11,13,15,17H,14H2,1-2H3,(H,33,34)(H,37,38)(H2,32,35,36);2-15,26H,16-17H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37);2-10,12,14H,11,13H2,1H3,(H,34,35)(H,36,39)(H2,33,37,38);3-10,12-14,16H,11H2,1-2H3,(H,31,33)(H2,30,34,35)/t17-;26-;;16-/m00.0/s1
• InChIKey: SMFFAWXIIYTSPL-OCSBPXFKSA-N
• XLogP: 22.07
• TPSA: 471.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.38
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

The IUPAC name of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide (CID 160874568) is 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide is Cc1cc([C@H](C)n2cnc3ccnc(NCc4ccc(-c5cc6c(N)ncnc6cn5)s4)c3c2=O)ccc1F.Cc1ccc(CNC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1F.Cc1ccc(CNC(=O)c2cccnc2N[C@@H](COc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1F.

What is the InChIKey of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

The InChIKey is SMFFAWXIIYTSPL-OCSBPXFKSA-N. The full InChI is InChI=1S/C29H24FN7OS.C29H26FN5O3.C28H22F4N6OS.C28H23FN8OS/c1-16-3-4-19(11-24(16)30)17(2)37-29(38)23-9-18(12-31)13-33-28(23)34-14-21-6-8-26(39-21)20-5-7-25-22(10-20)27(32)36-15-35-25;1-18-9-10-19(14-23(18)30)16-32-28(36)22-8-5-13-31-27(22)33-26(20-6-3-2-4-7-20)17-38-21-11-12-24-25(15-21)35-29(37)34-24;1-15-2-3-16(8-22(15)29)11-36-27(39)21-10-18(28(30,31)32)12-34-26(21)35-13-19-5-7-24(40-19)17-4-6-23-20(9-17)25(33)38-14-37-23;1-15-9-17(3-5-20(15)29)16(2)37-14-36-21-7-8-31-27(25(21)28(37)38)33-11-18-4-6-24(39-18)22-10-19-23(12-32-22)34-13-35-26(19)30/h3-11,13,15,17H,14H2,1-2H3,(H,33,34)(H,37,38)(H2,32,35,36);2-15,26H,16-17H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37);2-10,12,14H,11,13H2,1H3,(H,34,35)(H,36,39)(H2,33,37,38);3-10,12-14,16H,11H2,1-2H3,(H,31,33)(H2,30,34,35)/t17-;26-;;16-/m00.0/s1.

What are the key properties of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide has a molecular weight of 2154.38 g/mol, XLogP of 22.07, 29 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 160874568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).