2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol

C22H25Cl2FN4O3 — CID 176685721

IUPAC2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol
SMILESCC(C)(O)c1cnc2c(F)cc(-c3nc(N)ncc3Cl)cc2c1Cl.OC1CCCCOC1
InChIInChI=1S/C16H13Cl2FN4O.C6H12O2/c1-16(2,24)9-5-21-14-8(12(9)18)3-7(4-11(14)19)13-10(17)6-22-15(20)23-13;7-6-3-1-2-4-8-5-6/h3-6,24H,1-2H3,(H2,20,22,23);6-7H,1-5H2
InChIKeyRMDKMEVDDCRFFU-UHFFFAOYSA-N
MW483.37 g/mol
LogP4.50
Rot. Bonds2

About 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol

2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol (PubChem CID 176685721) has the molecular formula C22H25Cl2FN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol.

Molecular Properties

Compound Name2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol
PubChem CID176685721
Molecular FormulaC22H25Cl2FN4O3
Molecular Weight483.37 g/mol
Exact Mass482.13
IUPAC Name2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol
SMILESCC(C)(O)c1cnc2c(F)cc(-c3nc(N)ncc3Cl)cc2c1Cl.OC1CCCCOC1
InChIInChI=1S/C16H13Cl2FN4O.C6H12O2/c1-16(2,24)9-5-21-14-8(12(9)18)3-7(4-11(14)19)13-10(17)6-22-15(20)23-13;7-6-3-1-2-4-8-5-6/h3-6,24H,1-2H3,(H2,20,22,23);6-7H,1-5H2
InChIKeyRMDKMEVDDCRFFU-UHFFFAOYSA-N
XLogP4.50
TPSA114.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol?
The IUPAC name of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol (CID 176685721) is 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol.
What is the SMILES notation for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol?
The canonical SMILES for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol is CC(C)(O)c1cnc2c(F)cc(-c3nc(N)ncc3Cl)cc2c1Cl.OC1CCCCOC1.
What is the InChIKey of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol?
The InChIKey is RMDKMEVDDCRFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4O.C6H12O2/c1-16(2,24)9-5-21-14-8(12(9)18)3-7(4-11(14)19)13-10(17)6-22-15(20)23-13;7-6-3-1-2-4-8-5-6/h3-6,24H,1-2H3,(H2,20,22,23);6-7H,1-5H2.
What are the key properties of 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol?
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol has a molecular weight of 483.37 g/mol, XLogP of 4.50, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol is sourced from PubChem (CID 176685721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).