phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C19H19N5O — CID 66887998

IUPACphenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H19N5O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22)
InChIKeyFAOGFKZYDUNKBI-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.45
Rot. Bonds2

About phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 66887998) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID66887998
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Namephenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H19N5O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22)
InChIKeyFAOGFKZYDUNKBI-UHFFFAOYSA-N
XLogP2.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 66887998) is phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FAOGFKZYDUNKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22).
What are the key properties of phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 333.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 66887998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).