4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

C17H19N5O — CID 137417615

IUPAC4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESNc1cc(NC2CCOCC2)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H19N5O/c18-17-10-16(20-12-4-7-23-8-5-12)13-2-1-11(9-15(13)21-17)14-3-6-19-22-14/h1-3,6,9-10,12H,4-5,7-8H2,(H,19,22)(H3,18,20,21)
InChIKeyVTWZCBVZUZDETM-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.80
Rot. Bonds3

About 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (PubChem CID 137417615) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
PubChem CID137417615
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESNc1cc(NC2CCOCC2)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H19N5O/c18-17-10-16(20-12-4-7-23-8-5-12)13-2-1-11(9-15(13)21-17)14-3-6-19-22-14/h1-3,6,9-10,12H,4-5,7-8H2,(H,19,22)(H3,18,20,21)
InChIKeyVTWZCBVZUZDETM-UHFFFAOYSA-N
XLogP2.80
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The IUPAC name of 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (CID 137417615) is 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.
What is the SMILES notation for 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The canonical SMILES for 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is Nc1cc(NC2CCOCC2)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The InChIKey is VTWZCBVZUZDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-17-10-16(20-12-4-7-23-8-5-12)13-2-1-11(9-15(13)21-17)14-3-6-19-22-14/h1-3,6,9-10,12H,4-5,7-8H2,(H,19,22)(H3,18,20,21).
What are the key properties of 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine has a molecular weight of 309.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(oxan-4-yl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is sourced from PubChem (CID 137417615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).