3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide

C56H58N18O7S4 — CID 155181212

About 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide

3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 155181212) has the molecular formula C56H58N18O7S4 and a molecular weight of 1223.47 g/mol. Its IUPAC name is 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 155181212
• Molecular Formula: C56H58N18O7S4
• Molecular Weight: 1223.47 g/mol
• Exact Mass: 1222.36
• IUPAC Name: 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(c2ncc(-n4cc(-c5nn(C)cc5C(=O)Nc5sc6c(c5C#N)CCN(c5ncc(-c7ccc(OC8CCN(S(C)(=O)=O)CC8)cc7)cn5)C6)nc4CN4CCC(S(C)(=O)=O)CC4)cn2)C3)cn1
• InChI: InChI=1S/C56H58N18O7S4/c1-68-28-36(25-63-68)51(75)65-53-43(21-57)41-14-18-72(32-47(41)82-53)56-61-26-37(27-62-56)74-30-46(64-49(74)33-70-15-11-40(12-16-70)84(3,77)78)50-45(29-69(2)67-50)52(76)66-54-44(22-58)42-13-17-71(31-48(42)83-54)55-59-23-35(24-60-55)34-5-7-38(8-6-34)81-39-9-19-73(20-10-39)85(4,79)80/h5-8,23-30,39-40H,9-20,31-33H2,1-4H3,(H,65,75)(H,66,76)
• InChIKey: NUDMKKUKFDWDSM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 301.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.47
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide (CID 155181212) is 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(c2ncc(-n4cc(-c5nn(C)cc5C(=O)Nc5sc6c(c5C#N)CCN(c5ncc(-c7ccc(OC8CCN(S(C)(=O)=O)CC8)cc7)cn5)C6)nc4CN4CCC(S(C)(=O)=O)CC4)cn2)C3)cn1.

What is the InChIKey of 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is NUDMKKUKFDWDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N18O7S4/c1-68-28-36(25-63-68)51(75)65-53-43(21-57)41-14-18-72(32-47(41)82-53)56-61-26-37(27-62-56)74-30-46(64-49(74)33-70-15-11-40(12-16-70)84(3,77)78)50-45(29-69(2)67-50)52(76)66-54-44(22-58)42-13-17-71(31-48(42)83-54)55-59-23-35(24-60-55)34-5-7-38(8-6-34)81-39-9-19-73(20-10-39)85(4,79)80/h5-8,23-30,39-40H,9-20,31-33H2,1-4H3,(H,65,75)(H,66,76).

What are the key properties of 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide?

3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 1223.47 g/mol, XLogP of 5.56, 15 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pyrimidin-5-yl]-2-[(4-methylsulfonylpiperidin-1-yl)methyl]imidazol-4-yl]-N-[3-cyano-6-[5-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155181212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).