3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C27H33N7O4S2 — CID 45380815

About 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 45380815) has the molecular formula C27H33N7O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 45380815
• Molecular Formula: C27H33N7O4S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.20
• IUPAC Name: 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: COc1cc(C2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C27H33N7O4S2/c1-16-14-21(22(38-2)15-19(16)17-5-9-34(10-6-17)11-13-40(3,36)37)31-27-32-25-18(4-8-29-25)26(33-27)30-20-7-12-39-23(20)24(28)35/h4,7-8,12,14-15,17H,5-6,9-11,13H2,1-3H3,(H2,28,35)(H3,29,30,31,32,33)
• InChIKey: LNHJZEYUGBHMDP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 155.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 45380815) is 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is COc1cc(C2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1.

What is the InChIKey of 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is LNHJZEYUGBHMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S2/c1-16-14-21(22(38-2)15-19(16)17-5-9-34(10-6-17)11-13-40(3,36)37)31-27-32-25-18(4-8-29-25)26(33-27)30-20-7-12-39-23(20)24(28)35/h4,7-8,12,14-15,17H,5-6,9-11,13H2,1-3H3,(H2,28,35)(H3,29,30,31,32,33).

What are the key properties of 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 583.74 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 45380815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).