3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

C49H58ClN7O7S — CID 138592367

About 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (PubChem CID 138592367) has the molecular formula C49H58ClN7O7S and a molecular weight of 924.56 g/mol. Its IUPAC name is 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• PubChem CID: 138592367
• Molecular Formula: C49H58ClN7O7S
• Molecular Weight: 924.56 g/mol
• Exact Mass: 923.38
• IUPAC Name: 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• SMILES: CCCCn1nccc1COc1ccccc1CC(Oc1ncnc2sc(-c3ccc(OCCN4CCOCC4)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
• InChI: InChI=1S/C49H58ClN7O7S/c1-4-5-18-57-37(16-17-53-57)32-63-40-9-7-6-8-36(40)31-42(49(58)59)64-47-44-43(39-14-15-41(45(50)34(39)2)62-30-26-55-21-19-54(3)20-22-55)46(65-48(44)52-33-51-47)35-10-12-38(13-11-35)61-29-25-56-23-27-60-28-24-56/h6-17,33,42H,4-5,18-32H2,1-3H3,(H,58,59)
• InChIKey: SKSLYLBNGJHUHZ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 136.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.56
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The IUPAC name of 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (CID 138592367) is 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.

What is the SMILES notation for 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The canonical SMILES for 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is CCCCn1nccc1COc1ccccc1CC(Oc1ncnc2sc(-c3ccc(OCCN4CCOCC4)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O.

What is the InChIKey of 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The InChIKey is SKSLYLBNGJHUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClN7O7S/c1-4-5-18-57-37(16-17-53-57)32-63-40-9-7-6-8-36(40)31-42(49(58)59)64-47-44-43(39-14-15-41(45(50)34(39)2)62-30-26-55-21-19-54(3)20-22-55)46(65-48(44)52-33-51-47)35-10-12-38(13-11-35)61-29-25-56-23-27-60-28-24-56/h6-17,33,42H,4-5,18-32H2,1-3H3,(H,58,59).

What are the key properties of 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 924.56 g/mol, XLogP of 7.97, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 138592367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).