6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine

C22H26BN3O2 — CID 123784661

IUPAC6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine
SMILESCc1cc(Nc2nc(C)cc3cccnc23)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H26BN3O2/c1-14-10-17(23-27-21(3,4)22(5,6)28-23)13-18(11-14)26-20-19-16(8-7-9-24-19)12-15(2)25-20/h7-13H,1-6H3,(H,25,26)
InChIKeyLPFCWHSARDPBMF-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.29
Rot. Bonds3

About 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine

6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine (PubChem CID 123784661) has the molecular formula C22H26BN3O2 and a molecular weight of 375.28 g/mol. Its IUPAC name is 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine.

Molecular Properties

Compound Name6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine
PubChem CID123784661
Molecular FormulaC22H26BN3O2
Molecular Weight375.28 g/mol
Exact Mass375.21
IUPAC Name6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine
SMILESCc1cc(Nc2nc(C)cc3cccnc23)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H26BN3O2/c1-14-10-17(23-27-21(3,4)22(5,6)28-23)13-18(11-14)26-20-19-16(8-7-9-24-19)12-15(2)25-20/h7-13H,1-6H3,(H,25,26)
InChIKeyLPFCWHSARDPBMF-UHFFFAOYSA-N
XLogP4.29
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine?
The IUPAC name of 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine (CID 123784661) is 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine.
What is the SMILES notation for 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine?
The canonical SMILES for 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine is Cc1cc(Nc2nc(C)cc3cccnc23)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine?
The InChIKey is LPFCWHSARDPBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN3O2/c1-14-10-17(23-27-21(3,4)22(5,6)28-23)13-18(11-14)26-20-19-16(8-7-9-24-19)12-15(2)25-20/h7-13H,1-6H3,(H,25,26).
What are the key properties of 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine?
6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine has a molecular weight of 375.28 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,7-naphthyridin-8-amine is sourced from PubChem (CID 123784661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).