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

C21H22BrN5O — CID 45376709

IUPAC8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)Nc3ccccc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C21H22BrN5O/c22-20-16-7-4-12-24-17(16)18(25-15-10-8-13(23)9-11-15)19(27-20)21(28)26-14-5-2-1-3-6-14/h1-7,12-13,15,25H,8-11,23H2,(H,26,28)
InChIKeyPFSLJRZIFAFGEJ-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.33
Rot. Bonds4

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

8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide (PubChem CID 45376709) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide
PubChem CID45376709
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)Nc3ccccc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C21H22BrN5O/c22-20-16-7-4-12-24-17(16)18(25-15-10-8-13(23)9-11-15)19(27-20)21(28)26-14-5-2-1-3-6-14/h1-7,12-13,15,25H,8-11,23H2,(H,26,28)
InChIKeyPFSLJRZIFAFGEJ-UHFFFAOYSA-N
XLogP4.33
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-phenyl-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide (CID 45376709) is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide is NC1CCC(Nc2c(C(=O)Nc3ccccc3)nc(Br)c3cccnc23)CC1.
What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide?
The InChIKey is PFSLJRZIFAFGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c22-20-16-7-4-12-24-17(16)18(25-15-10-8-13(23)9-11-15)19(27-20)21(28)26-14-5-2-1-3-6-14/h1-7,12-13,15,25H,8-11,23H2,(H,26,28).
What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide?
8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide has a molecular weight of 440.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).