4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H28N6O2S — CID 71019148

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 71019148) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 71019148
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1
• InChI: InChI=1S/C27H28N6O2S/c1-17-24(18(2)35-32-17)22-9-10-23(36-22)25-21-11-12-28-26(21)31-27(30-25)29-19-5-7-20(8-6-19)34-16-15-33-13-3-4-14-33/h5-12H,3-4,13-16H2,1-2H3,(H2,28,29,30,31)
• InChIKey: UKZHWISPAGPLQY-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 92.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 71019148) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1noc(C)c1-c1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1.

What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is UKZHWISPAGPLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-17-24(18(2)35-32-17)22-9-10-23(36-22)25-21-11-12-28-26(21)31-27(30-25)29-19-5-7-20(8-6-19)34-16-15-33-13-3-4-14-33/h5-12H,3-4,13-16H2,1-2H3,(H2,28,29,30,31).

What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 500.63 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 71019148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).