N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide

C25H24ClFN6O2S — CID 46916807

About N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide

N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 46916807) has the molecular formula C25H24ClFN6O2S and a molecular weight of 527.03 g/mol. Its IUPAC name is N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide
• PubChem CID: 46916807
• Molecular Formula: C25H24ClFN6O2S
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide
• SMILES: Nc1nc(N2CC[C@@H](NC(=O)COc3ccc(Cl)cc3)C2)c2nc(CCc3ccc(F)cc3)sc2n1
• InChI: InChI=1S/C25H24ClFN6O2S/c26-16-4-8-19(9-5-16)35-14-20(34)29-18-11-12-33(13-18)23-22-24(32-25(28)31-23)36-21(30-22)10-3-15-1-6-17(27)7-2-15/h1-2,4-9,18H,3,10-14H2,(H,29,34)(H2,28,31,32)/t18-/m1/s1
• InChIKey: XVGDSVSDVPYBSF-GOSISDBHSA-N
• XLogP: 4.02
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?

The IUPAC name of N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide (CID 46916807) is N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide.

What is the SMILES notation for N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?

The canonical SMILES for N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide is Nc1nc(N2CC[C@@H](NC(=O)COc3ccc(Cl)cc3)C2)c2nc(CCc3ccc(F)cc3)sc2n1.

What is the InChIKey of N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?

The InChIKey is XVGDSVSDVPYBSF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24ClFN6O2S/c26-16-4-8-19(9-5-16)35-14-20(34)29-18-11-12-33(13-18)23-22-24(32-25(28)31-23)36-21(30-22)10-3-15-1-6-17(27)7-2-15/h1-2,4-9,18H,3,10-14H2,(H,29,34)(H2,28,31,32)/t18-/m1/s1.

What are the key properties of N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?

N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 527.03 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 46916807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).