8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide

C21H23BrN6O — CID 71459201

IUPAC8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3ccccn3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C21H23BrN6O/c22-20-16-5-3-11-25-17(16)18(27-14-8-6-13(23)7-9-14)19(28-20)21(29)26-12-15-4-1-2-10-24-15/h1-5,10-11,13-14,27H,6-9,12,23H2,(H,26,29)
InChIKeyVZXIWXPLEIVOLO-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.40
Rot. Bonds5

About 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide

8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide (PubChem CID 71459201) has the molecular formula C21H23BrN6O and a molecular weight of 455.36 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide
PubChem CID71459201
Molecular FormulaC21H23BrN6O
Molecular Weight455.36 g/mol
Exact Mass454.11
IUPAC Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3ccccn3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C21H23BrN6O/c22-20-16-5-3-11-25-17(16)18(27-14-8-6-13(23)7-9-14)19(28-20)21(29)26-12-15-4-1-2-10-24-15/h1-5,10-11,13-14,27H,6-9,12,23H2,(H,26,29)
InChIKeyVZXIWXPLEIVOLO-UHFFFAOYSA-N
XLogP3.40
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide (CID 71459201) is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide is NC1CCC(Nc2c(C(=O)NCc3ccccn3)nc(Br)c3cccnc23)CC1.
What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide?
The InChIKey is VZXIWXPLEIVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O/c22-20-16-5-3-11-25-17(16)18(27-14-8-6-13(23)7-9-14)19(28-20)21(29)26-12-15-4-1-2-10-24-15/h1-5,10-11,13-14,27H,6-9,12,23H2,(H,26,29).
What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide?
8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 71459201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).