(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol

C17H14ClFN4O2 — CID 171660695

IUPAC(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol
SMILESO[C@@H]1COC[C@@H]1Nc1ncc(Cl)c(-c2cc(F)c3ncccc3c2)n1
InChIInChI=1S/C17H14ClFN4O2/c18-11-6-21-17(22-13-7-25-8-14(13)24)23-15(11)10-4-9-2-1-3-20-16(9)12(19)5-10/h1-6,13-14,24H,7-8H2,(H,21,22,23)/t13-,14+/m0/s1
InChIKeyLRTSZZZYVQHWLU-UONOGXRCSA-N
MW360.78 g/mol
LogP2.66
Rot. Bonds3

About (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol

(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol (PubChem CID 171660695) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol
PubChem CID171660695
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol
SMILESO[C@@H]1COC[C@@H]1Nc1ncc(Cl)c(-c2cc(F)c3ncccc3c2)n1
InChIInChI=1S/C17H14ClFN4O2/c18-11-6-21-17(22-13-7-25-8-14(13)24)23-15(11)10-4-9-2-1-3-20-16(9)12(19)5-10/h1-6,13-14,24H,7-8H2,(H,21,22,23)/t13-,14+/m0/s1
InChIKeyLRTSZZZYVQHWLU-UONOGXRCSA-N
XLogP2.66
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol?
The IUPAC name of (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol (CID 171660695) is (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol is O[C@@H]1COC[C@@H]1Nc1ncc(Cl)c(-c2cc(F)c3ncccc3c2)n1.
What is the InChIKey of (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol?
The InChIKey is LRTSZZZYVQHWLU-UONOGXRCSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c18-11-6-21-17(22-13-7-25-8-14(13)24)23-15(11)10-4-9-2-1-3-20-16(9)12(19)5-10/h1-6,13-14,24H,7-8H2,(H,21,22,23)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol?
(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol has a molecular weight of 360.78 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol is sourced from PubChem (CID 171660695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).