5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C24H20ClF3N8O3S — CID 172690786

About 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 172690786) has the molecular formula C24H20ClF3N8O3S and a molecular weight of 592.99 g/mol. Its IUPAC name is 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 172690786
• Molecular Formula: C24H20ClF3N8O3S
• Molecular Weight: 592.99 g/mol
• Exact Mass: 592.10
• IUPAC Name: 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: Nc1ncnc2c1c(Cl)cn2-c1nnc(COc2ccc3ccc(N4CCCC4)nc3c2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H19ClN8OS.C2HF3O2/c23-15-10-31(21-19(15)20(24)25-12-26-21)22-29-28-18(33-22)11-32-14-5-3-13-4-6-17(27-16(13)9-14)30-7-1-2-8-30;3-2(4,5)1(6)7/h3-6,9-10,12H,1-2,7-8,11H2,(H2,24,25,26);(H,6,7)
• InChIKey: BQMRVSLIZNXUBY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 145.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.99
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 172690786) is 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Nc1ncnc2c1c(Cl)cn2-c1nnc(COc2ccc3ccc(N4CCCC4)nc3c2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is BQMRVSLIZNXUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8OS.C2HF3O2/c23-15-10-31(21-19(15)20(24)25-12-26-21)22-29-28-18(33-22)11-32-14-5-3-13-4-6-17(27-16(13)9-14)30-7-1-2-8-30;3-2(4,5)1(6)7/h3-6,9-10,12H,1-2,7-8,11H2,(H2,24,25,26);(H,6,7).

What are the key properties of 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 592.99 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172690786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).