4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C20H15F3N6OS — CID 46223465

About 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46223465) has the molecular formula C20H15F3N6OS and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 46223465
• Molecular Formula: C20H15F3N6OS
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.10
• IUPAC Name: 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4ccsc43)nc(N)c21
• InChI: InChI=1S/C20H15F3N6OS/c1-20(2)13-15(24)25-19(27-16(13)26-18(20)30)29-17-8(5-6-31-17)12(28-29)7-9-10(21)3-4-11(22)14(9)23/h3-6H,7H2,1-2H3,(H3,24,25,26,27,30)
• InChIKey: KUMDWDIUXBPHMS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46223465) is 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4ccsc43)nc(N)c21.

What is the InChIKey of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is KUMDWDIUXBPHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6OS/c1-20(2)13-15(24)25-19(27-16(13)26-18(20)30)29-17-8(5-6-31-17)12(28-29)7-9-10(21)3-4-11(22)14(9)23/h3-6H,7H2,1-2H3,(H3,24,25,26,27,30).

What are the key properties of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 444.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46223465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).