3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol

C23H19N5OS — CID 66676437

IUPAC3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4cccs4)nc3c1)cn2C1CC(O)C1
InChIInChI=1S/C23H19N5OS/c24-22-21-17(11-28(15-9-16(29)10-15)23(21)26-12-25-22)14-4-3-13-5-6-18(27-19(13)8-14)20-2-1-7-30-20/h1-8,11-12,15-16,29H,9-10H2,(H2,24,25,26)
InChIKeyNEVFNSPTURBTKV-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.65
Rot. Bonds3

About 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol

3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol (PubChem CID 66676437) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
PubChem CID66676437
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4cccs4)nc3c1)cn2C1CC(O)C1
InChIInChI=1S/C23H19N5OS/c24-22-21-17(11-28(15-9-16(29)10-15)23(21)26-12-25-22)14-4-3-13-5-6-18(27-19(13)8-14)20-2-1-7-30-20/h1-8,11-12,15-16,29H,9-10H2,(H2,24,25,26)
InChIKeyNEVFNSPTURBTKV-UHFFFAOYSA-N
XLogP4.65
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol (CID 66676437) is 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol is Nc1ncnc2c1c(-c1ccc3ccc(-c4cccs4)nc3c1)cn2C1CC(O)C1.
What is the InChIKey of 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?
The InChIKey is NEVFNSPTURBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c24-22-21-17(11-28(15-9-16(29)10-15)23(21)26-12-25-22)14-4-3-13-5-6-18(27-19(13)8-14)20-2-1-7-30-20/h1-8,11-12,15-16,29H,9-10H2,(H2,24,25,26).
What are the key properties of 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?
3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol has a molecular weight of 413.51 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol is sourced from PubChem (CID 66676437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).