9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one

C19H17N5O — CID 25133381

IUPAC9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESNc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIInChI=1S/C19H17N5O/c20-16-12-6-2-7-13(18-21-8-3-9-22-18)17(12)23-14-10-24(11-4-1-5-11)19(25)15(14)16/h2-3,6-9,11H,1,4-5,10H2,(H2,20,23)
InChIKeyTWSTVDPXWQPIIM-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.78
Rot. Bonds2

About 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 25133381) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID25133381
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESNc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIInChI=1S/C19H17N5O/c20-16-12-6-2-7-13(18-21-8-3-9-22-18)17(12)23-14-10-24(11-4-1-5-11)19(25)15(14)16/h2-3,6-9,11H,1,4-5,10H2,(H2,20,23)
InChIKeyTWSTVDPXWQPIIM-UHFFFAOYSA-N
XLogP2.78
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one (CID 25133381) is 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one is Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O.
What is the InChIKey of 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is TWSTVDPXWQPIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c20-16-12-6-2-7-13(18-21-8-3-9-22-18)17(12)23-14-10-24(11-4-1-5-11)19(25)15(14)16/h2-3,6-9,11H,1,4-5,10H2,(H2,20,23).
What are the key properties of 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 331.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclobutyl-5-pyrimidin-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 25133381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).