3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

C17H15N5O2 — CID 135368290

IUPAC3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Nc2nc(-c3ccncc3)nc3cnccc23)C1
InChIInChI=1S/C17H15N5O2/c23-17(24)11-7-12(8-11)20-16-13-3-6-19-9-14(13)21-15(22-16)10-1-4-18-5-2-10/h1-6,9,11-12H,7-8H2,(H,23,24)(H,20,21,22)
InChIKeyVRFJYJCNSQZKIM-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.36
Rot. Bonds4

About 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (PubChem CID 135368290) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
PubChem CID135368290
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Nc2nc(-c3ccncc3)nc3cnccc23)C1
InChIInChI=1S/C17H15N5O2/c23-17(24)11-7-12(8-11)20-16-13-3-6-19-9-14(13)21-15(22-16)10-1-4-18-5-2-10/h1-6,9,11-12H,7-8H2,(H,23,24)(H,20,21,22)
InChIKeyVRFJYJCNSQZKIM-UHFFFAOYSA-N
XLogP2.36
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (CID 135368290) is 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Nc2nc(-c3ccncc3)nc3cnccc23)C1.
What is the InChIKey of 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is VRFJYJCNSQZKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c23-17(24)11-7-12(8-11)20-16-13-3-6-19-9-14(13)21-15(22-16)10-1-4-18-5-2-10/h1-6,9,11-12H,7-8H2,(H,23,24)(H,20,21,22).
What are the key properties of 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 135368290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).