2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one

C27H25FN6OS — CID 142768211

About 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one

2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one (PubChem CID 142768211) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one
• PubChem CID: 142768211
• Molecular Formula: C27H25FN6OS
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one
• SMILES: Cn1cc(-c2cc3c(-c4ccc(CC5Nc6cc(C(C)(C)C)sc6C5=O)c(F)c4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C27H25FN6OS/c1-27(2,3)22-10-21-25(36-22)24(35)20(32-21)8-14-5-6-15(7-18(14)28)23-17-9-19(16-11-31-34(4)12-16)33-26(17)30-13-29-23/h5-7,9-13,20,32H,8H2,1-4H3,(H,29,30,33)
• InChIKey: VAQBJSXKRYACJN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one?

The IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one (CID 142768211) is 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one.

What is the SMILES notation for 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one?

The canonical SMILES for 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one is Cn1cc(-c2cc3c(-c4ccc(CC5Nc6cc(C(C)(C)C)sc6C5=O)c(F)c4)ncnc3[nH]2)cn1.

What is the InChIKey of 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one?

The InChIKey is VAQBJSXKRYACJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-27(2,3)22-10-21-25(36-22)24(35)20(32-21)8-14-5-6-15(7-18(14)28)23-17-9-19(16-11-31-34(4)12-16)33-26(17)30-13-29-23/h5-7,9-13,20,32H,8H2,1-4H3,(H,29,30,33).

What are the key properties of 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one?

2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one has a molecular weight of 500.60 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one is sourced from PubChem (CID 142768211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).