5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

C16H16FN5O — CID 154997785

IUPAC5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESNc1cc(N[C@H]2CCOC2)c2c(F)cc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C16H16FN5O/c17-11-5-9(12-1-3-19-22-12)6-13-16(11)14(7-15(18)21-13)20-10-2-4-23-8-10/h1,3,5-7,10H,2,4,8H2,(H,19,22)(H3,18,20,21)/t10-/m0/s1
InChIKeyMNBYHPPWLINJLU-JTQLQIEISA-N
MW313.34 g/mol
LogP2.55
Rot. Bonds3

About 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (PubChem CID 154997785) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
PubChem CID154997785
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESNc1cc(N[C@H]2CCOC2)c2c(F)cc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C16H16FN5O/c17-11-5-9(12-1-3-19-22-12)6-13-16(11)14(7-15(18)21-13)20-10-2-4-23-8-10/h1,3,5-7,10H,2,4,8H2,(H,19,22)(H3,18,20,21)/t10-/m0/s1
InChIKeyMNBYHPPWLINJLU-JTQLQIEISA-N
XLogP2.55
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (CID 154997785) is 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is Nc1cc(N[C@H]2CCOC2)c2c(F)cc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The InChIKey is MNBYHPPWLINJLU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16FN5O/c17-11-5-9(12-1-3-19-22-12)6-13-16(11)14(7-15(18)21-13)20-10-2-4-23-8-10/h1,3,5-7,10H,2,4,8H2,(H,19,22)(H3,18,20,21)/t10-/m0/s1.
What are the key properties of 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine has a molecular weight of 313.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[(3S)-oxolan-3-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is sourced from PubChem (CID 154997785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).