4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one

C96H112N20O10S4 — CID 157217555

About 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one (PubChem CID 157217555) has the molecular formula C96H112N20O10S4 and a molecular weight of 1834.35 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one
• PubChem CID: 157217555
• Molecular Formula: C96H112N20O10S4
• Molecular Weight: 1834.35 g/mol
• Exact Mass: 1832.78
• IUPAC Name: 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one
• SMILES: CC1Cc2sc(C(=O)O)cc2CN1C(=O)OC(C)(C)C.CC1c2cc(C(=O)O)sc2CCN1C(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cc2c(s1)CC(C)NC2.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cc2c(s1)CCNC2C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN
• InChI: InChI=1S/2C26H28N6OS.C16H18N6.2C14H19NO4S/c1-16-12-19(22-8-10-28-26(31-22)30-20-14-29-32(3)15-20)5-4-18(16)6-7-23(33)25-13-21-17(2)27-11-9-24(21)34-25;1-16-10-19(22-8-9-27-26(31-22)30-21-14-29-32(3)15-21)5-4-18(16)6-7-23(33)25-12-20-13-28-17(2)11-24(20)34-25;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-8-5-10-9(6-11(20-10)12(16)17)7-15(8)13(18)19-14(2,3)4;1-8-9-7-11(12(16)17)20-10(9)5-6-15(8)13(18)19-14(2,3)4/h4-5,8,10,12-15,17,27H,6-7,9,11H2,1-3H3,(H,28,30,31);4-5,8-10,12,14-15,17,28H,6-7,11,13H2,1-3H3,(H,27,30,31);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);6,8H,5,7H2,1-4H3,(H,16,17);7-8H,5-6H2,1-4H3,(H,16,17)
• InChIKey: ASPDPRODWNVEFG-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 384.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.35
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one?

The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one (CID 157217555) is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one.

What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one?

The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one is CC1Cc2sc(C(=O)O)cc2CN1C(=O)OC(C)(C)C.CC1c2cc(C(=O)O)sc2CCN1C(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cc2c(s1)CC(C)NC2.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cc2c(s1)CCNC2C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.

What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one?

The InChIKey is ASPDPRODWNVEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28N6OS.C16H18N6.2C14H19NO4S/c1-16-12-19(22-8-10-28-26(31-22)30-20-14-29-32(3)15-20)5-4-18(16)6-7-23(33)25-13-21-17(2)27-11-9-24(21)34-25;1-16-10-19(22-8-9-27-26(31-22)30-21-14-29-32(3)15-21)5-4-18(16)6-7-23(33)25-12-20-13-28-17(2)11-24(20)34-25;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-8-5-10-9(6-11(20-10)12(16)17)7-15(8)13(18)19-14(2,3)4;1-8-9-7-11(12(16)17)20-10(9)5-6-15(8)13(18)19-14(2,3)4/h4-5,8,10,12-15,17,27H,6-7,9,11H2,1-3H3,(H,28,30,31);4-5,8-10,12,14-15,17,28H,6-7,11,13H2,1-3H3,(H,27,30,31);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);6,8H,5,7H2,1-4H3,(H,16,17);7-8H,5-6H2,1-4H3,(H,16,17).

What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one?

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one has a molecular weight of 1834.35 g/mol, XLogP of 18.67, 20 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)propan-1-one is sourced from PubChem (CID 157217555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).