3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C33H37N9O5S2 — CID 90985750

About 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 90985750) has the molecular formula C33H37N9O5S2 and a molecular weight of 703.85 g/mol. Its IUPAC name is 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 90985750
• Molecular Formula: C33H37N9O5S2
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.24
• IUPAC Name: 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: COc1cc(N2CCN(C(=O)CN(C)C)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
• InChI: InChI=1S/C33H37N9O5S2/c1-21-5-8-23(9-6-21)49(45,46)42-13-11-24-31(35-26-12-18-48-29(26)30(34)44)37-33(38-32(24)42)36-25-10-7-22(19-27(25)47-4)40-14-16-41(17-15-40)28(43)20-39(2)3/h5-13,18-19H,14-17,20H2,1-4H3,(H2,34,44)(H2,35,36,37,38)
• InChIKey: KDNRSJOIHMXCHR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 90985750) is 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is COc1cc(N2CCN(C(=O)CN(C)C)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.

What is the InChIKey of 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is KDNRSJOIHMXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O5S2/c1-21-5-8-23(9-6-21)49(45,46)42-13-11-24-31(35-26-12-18-48-29(26)30(34)44)37-33(38-32(24)42)36-25-10-7-22(19-27(25)47-4)40-14-16-41(17-15-40)28(43)20-39(2)3/h5-13,18-19H,14-17,20H2,1-4H3,(H2,34,44)(H2,35,36,37,38).

What are the key properties of 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 703.85 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 90985750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).