(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone

C28H21F2N7OS — CID 137387353

About (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387353) has the molecular formula C28H21F2N7OS and a molecular weight of 541.59 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone
• PubChem CID: 137387353
• Molecular Formula: C28H21F2N7OS
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.15
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone
• SMILES: Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4ccsc4n3)cc21
• InChI: InChI=1S/C28H21F2N7OS/c1-36-22-11-18(3-2-17(22)10-23(36)27(38)37-14-28(29,30)15-37)24-34-25(21-8-9-39-26(21)35-24)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13H,14-15H2,1H3,(H,31,32)(H,33,34,35)
• InChIKey: QWLPPXYJXXHTRE-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387353) is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4ccsc4n3)cc21.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone?

The InChIKey is QWLPPXYJXXHTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N7OS/c1-36-22-11-18(3-2-17(22)10-23(36)27(38)37-14-28(29,30)15-37)24-34-25(21-8-9-39-26(21)35-24)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13H,14-15H2,1H3,(H,31,32)(H,33,34,35).

What are the key properties of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 541.59 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).