N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide

C26H23F4N7OS2 — CID 58089366

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide (PubChem CID 58089366) has the molecular formula C26H23F4N7OS2 and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide
• PubChem CID: 58089366
• Molecular Formula: C26H23F4N7OS2
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide
• SMILES: Cn1nc(-c2ccc(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)s2)cc1C(F)(F)F
• InChI: InChI=1S/C26H23F4N7OS2/c1-36-21(26(28,29)30)11-19(34-36)20-8-9-22(39-20)40(38)35-18-7-6-14(10-17(18)27)16-12-37(15-4-2-3-5-15)25-23(16)24(31)32-13-33-25/h6-13,15,35H,2-5H2,1H3,(H2,31,32,33)
• InChIKey: QKEGVWBSVDMXKB-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 103.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide (CID 58089366) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide is Cn1nc(-c2ccc(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)s2)cc1C(F)(F)F.

What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide?

The InChIKey is QKEGVWBSVDMXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7OS2/c1-36-21(26(28,29)30)11-19(34-36)20-8-9-22(39-20)40(38)35-18-7-6-14(10-17(18)27)16-12-37(15-4-2-3-5-15)25-23(16)24(31)32-13-33-25/h6-13,15,35H,2-5H2,1H3,(H2,31,32,33).

What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide has a molecular weight of 589.64 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide is sourced from PubChem (CID 58089366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).