3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol

C34H35BrF2N6O4 — CID 170316816

IUPAC3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol
SMILESCC(F)(F)c1ccc(-c2cnc(NCC3(O)CCOC3)c3cccnc23)cc1.OC1(CNc2ncc(Br)c3ncccc23)CCOC1
InChIInChI=1S/C21H21F2N3O2.C13H14BrN3O2/c1-20(22,23)15-6-4-14(5-7-15)17-11-25-19(16-3-2-9-24-18(16)17)26-12-21(27)8-10-28-13-21;14-10-6-16-12(9-2-1-4-15-11(9)10)17-7-13(18)3-5-19-8-13/h2-7,9,11,27H,8,10,12-13H2,1H3,(H,25,26);1-2,4,6,18H,3,5,7-8H2,(H,16,17)
InChIKeyPQGIACJYJOEDLY-UHFFFAOYSA-N
MW709.59 g/mol
LogP5.93
Rot. Bonds8

About 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol

3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol (PubChem CID 170316816) has the molecular formula C34H35BrF2N6O4 and a molecular weight of 709.59 g/mol. Its IUPAC name is 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol
PubChem CID170316816
Molecular FormulaC34H35BrF2N6O4
Molecular Weight709.59 g/mol
Exact Mass708.19
IUPAC Name3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol
SMILESCC(F)(F)c1ccc(-c2cnc(NCC3(O)CCOC3)c3cccnc23)cc1.OC1(CNc2ncc(Br)c3ncccc23)CCOC1
InChIInChI=1S/C21H21F2N3O2.C13H14BrN3O2/c1-20(22,23)15-6-4-14(5-7-15)17-11-25-19(16-3-2-9-24-18(16)17)26-12-21(27)8-10-28-13-21;14-10-6-16-12(9-2-1-4-15-11(9)10)17-7-13(18)3-5-19-8-13/h2-7,9,11,27H,8,10,12-13H2,1H3,(H,25,26);1-2,4,6,18H,3,5,7-8H2,(H,16,17)
InChIKeyPQGIACJYJOEDLY-UHFFFAOYSA-N
XLogP5.93
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.59
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol with MolForge

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Related Compounds

5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 170312528
3-[[(8-aminoquinolin-5-yl)amino]methyl]oxolan-3-ol
CID 106099436
3-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099466
3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
CID 169259758
3-[[(3-pyridin-3-yl-4-pyridinyl)amino]methyl]oxolan-3-ol
CID 167876046
4-[[(8-aminoquinolin-5-yl)amino]methyl]oxan-4-ol
CID 81134784
3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
CID 169259827
3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol
CID 171830805
2-[[5-[4-(1,1-difluoropropyl)phenyl]-1,7-naphthyridin-8-yl]amino]ethanol
CID 169259712
3-[[(5-methyl-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 103847710
3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol
CID 103847671
1-(4-tert-butylphenyl)-3-[[(3R)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397882

Frequently Asked Questions

What is the IUPAC name of 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol (CID 170316816) is 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol is CC(F)(F)c1ccc(-c2cnc(NCC3(O)CCOC3)c3cccnc23)cc1.OC1(CNc2ncc(Br)c3ncccc23)CCOC1.
What is the InChIKey of 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol?
The InChIKey is PQGIACJYJOEDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2.C13H14BrN3O2/c1-20(22,23)15-6-4-14(5-7-15)17-11-25-19(16-3-2-9-24-18(16)17)26-12-21(27)8-10-28-13-21;14-10-6-16-12(9-2-1-4-15-11(9)10)17-7-13(18)3-5-19-8-13/h2-7,9,11,27H,8,10,12-13H2,1H3,(H,25,26);1-2,4,6,18H,3,5,7-8H2,(H,16,17).
What are the key properties of 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol?
3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol has a molecular weight of 709.59 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 170316816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).