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

C25H23FN6OS3 — CID 58089272

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

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide (PubChem CID 58089272) has the molecular formula C25H23FN6OS3 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide
• PubChem CID: 58089272
• Molecular Formula: C25H23FN6OS3
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.11
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide
• SMILES: Cc1nc(-c2ccc(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)s2)cs1
• InChI: InChI=1S/C25H23FN6OS3/c1-14-30-20(12-34-14)21-8-9-22(35-21)36(33)31-19-7-6-15(10-18(19)26)17-11-32(16-4-2-3-5-16)25-23(17)24(27)28-13-29-25/h6-13,16,31H,2-5H2,1H3,(H2,27,28,29)
• InChIKey: CNWWCXOQPKYJPP-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	6.56
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-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide (CID 58089272) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide is Cc1nc(-c2ccc(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)s2)cs1.

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

The InChIKey is CNWWCXOQPKYJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6OS3/c1-14-30-20(12-34-14)21-8-9-22(35-21)36(33)31-19-7-6-15(10-18(19)26)17-11-32(16-4-2-3-5-16)25-23(17)24(27)28-13-29-25/h6-13,16,31H,2-5H2,1H3,(H2,27,28,29).

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

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide has a molecular weight of 538.70 g/mol, XLogP of 6.56, 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-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide is sourced from PubChem (CID 58089272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).