N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine

C22H29BN4O2 — CID 90289545

IUPACN-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine
SMILESCC(C)c1cc(Nc2ccc3ncc(B4OC(C)(C)C(C)(C)O4)cc3n2)n(C)c1
InChIInChI=1S/C22H29BN4O2/c1-14(2)15-10-20(27(7)13-15)26-19-9-8-17-18(25-19)11-16(12-24-17)23-28-21(3,4)22(5,6)29-23/h8-14H,1-7H3,(H,25,26)
InChIKeyRDWPBCQMXZNUFV-UHFFFAOYSA-N
MW392.31 g/mol
LogP4.13
Rot. Bonds4

About N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine

N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine (PubChem CID 90289545) has the molecular formula C22H29BN4O2 and a molecular weight of 392.31 g/mol. Its IUPAC name is N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

Compound NameN-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine
PubChem CID90289545
Molecular FormulaC22H29BN4O2
Molecular Weight392.31 g/mol
Exact Mass392.24
IUPAC NameN-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine
SMILESCC(C)c1cc(Nc2ccc3ncc(B4OC(C)(C)C(C)(C)O4)cc3n2)n(C)c1
InChIInChI=1S/C22H29BN4O2/c1-14(2)15-10-20(27(7)13-15)26-19-9-8-17-18(25-19)11-16(12-24-17)23-28-21(3,4)22(5,6)29-23/h8-14H,1-7H3,(H,25,26)
InChIKeyRDWPBCQMXZNUFV-UHFFFAOYSA-N
XLogP4.13
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?
The IUPAC name of N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine (CID 90289545) is N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine.
What is the SMILES notation for N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?
The canonical SMILES for N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine is CC(C)c1cc(Nc2ccc3ncc(B4OC(C)(C)C(C)(C)O4)cc3n2)n(C)c1.
What is the InChIKey of N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?
The InChIKey is RDWPBCQMXZNUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN4O2/c1-14(2)15-10-20(27(7)13-15)26-19-9-8-17-18(25-19)11-16(12-24-17)23-28-21(3,4)22(5,6)29-23/h8-14H,1-7H3,(H,25,26).
What are the key properties of N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?
N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine has a molecular weight of 392.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-4-propan-2-ylpyrrol-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 90289545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).