N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C27H26N6OS — CID 123380838

About N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 123380838) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 123380838
• Molecular Formula: C27H26N6OS
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C27H26N6OS/c1-16-9-18(25-21-11-22(20-13-31-33(2)14-20)32-26(21)30-15-29-25)7-8-19(16)12-28-27(34)24-10-17-5-3-4-6-23(17)35-24/h7-11,13-15H,3-6,12H2,1-2H3,(H,28,34)(H,29,30,32)
• InChIKey: DOKRTLVSTNJZRJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 123380838) is N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CNC(=O)c1cc2c(s1)CCCC2.

What is the InChIKey of N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is DOKRTLVSTNJZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-16-9-18(25-21-11-22(20-13-31-33(2)14-20)32-26(21)30-15-29-25)7-8-19(16)12-28-27(34)24-10-17-5-3-4-6-23(17)35-24/h7-11,13-15H,3-6,12H2,1-2H3,(H,28,34)(H,29,30,32).

What are the key properties of N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123380838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).