4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane

C45H34B2BrF2N9O4 — CID 161456007

IUPAC4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane
SMILESC.Nc1ncc(Br)c2ccncc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12.OB(O)c1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C22H14BFN4O2.C14H10BFN2O2.C8H6BrN3.CH4/c24-19-6-2-1-4-15(19)20-10-16(14-5-3-8-26-22(14)28-20)17-12-27-21(23(29)30)18-11-25-9-7-13(17)18;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;9-7-4-12-8(10)6-3-11-2-1-5(6)7;/h1-12,29-30H;1-8,19-20H;1-4H,(H2,10,12);1H4
InChIKeyWBDTTYQXPFTJNY-UHFFFAOYSA-N
MW904.35 g/mol
LogP6.45
Rot. Bonds5

About 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane

4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane (PubChem CID 161456007) has the molecular formula C45H34B2BrF2N9O4 and a molecular weight of 904.35 g/mol. Its IUPAC name is 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane.

Molecular Properties

Compound Name4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane
PubChem CID161456007
Molecular FormulaC45H34B2BrF2N9O4
Molecular Weight904.35 g/mol
Exact Mass903.21
IUPAC Name4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane
SMILESC.Nc1ncc(Br)c2ccncc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12.OB(O)c1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C22H14BFN4O2.C14H10BFN2O2.C8H6BrN3.CH4/c24-19-6-2-1-4-15(19)20-10-16(14-5-3-8-26-22(14)28-20)17-12-27-21(23(29)30)18-11-25-9-7-13(17)18;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;9-7-4-12-8(10)6-3-11-2-1-5(6)7;/h1-12,29-30H;1-8,19-20H;1-4H,(H2,10,12);1H4
InChIKeyWBDTTYQXPFTJNY-UHFFFAOYSA-N
XLogP6.45
TPSA210.06 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.35
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane with MolForge

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Related Compounds

5-[1-(2-Bromo-phenyl)-ethyl]-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10435708
5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10895093
5-(3-Bromo-phenyl)-6-(4-fluoro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11249902
5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-6-phenyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11261214
6-Benzyl-5-(3-bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11284297
5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-6-pentyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11306409
5-(3-Bromo-phenyl)-6-cyclohexyl-7-(6-dimethylamino-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11752435
5-(3-Bromo-phenyl)-7-(6-pyrrolidin-1-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44305396
5-(3-Bromo-phenyl)-7-[6-(methyl-pyridin-3-ylmethyl-amino)-pyridin-3-yl]-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44305631
1-[5-[4-Amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]piperidin-4-ol
CID 44305633
5-(3-Bromo-phenyl)-6-isopropyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11466251
5-(3-Bromophenyl)-7-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 54389329

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane?
The IUPAC name of 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane (CID 161456007) is 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane.
What is the SMILES notation for 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane?
The canonical SMILES for 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane is C.Nc1ncc(Br)c2ccncc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12.OB(O)c1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.
What is the InChIKey of 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane?
The InChIKey is WBDTTYQXPFTJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BFN4O2.C14H10BFN2O2.C8H6BrN3.CH4/c24-19-6-2-1-4-15(19)20-10-16(14-5-3-8-26-22(14)28-20)17-12-27-21(23(29)30)18-11-25-9-7-13(17)18;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;9-7-4-12-8(10)6-3-11-2-1-5(6)7;/h1-12,29-30H;1-8,19-20H;1-4H,(H2,10,12);1H4.
What are the key properties of 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane?
4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane has a molecular weight of 904.35 g/mol, XLogP of 6.45, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,7-naphthyridin-1-amine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid;methane is sourced from PubChem (CID 161456007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).