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

C23H26BrN5O2 — CID 45376580

IUPAC8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1
InChIInChI=1S/C23H26BrN5O2/c1-31-17-10-4-14(5-11-17)13-27-23(30)21-20(28-16-8-6-15(25)7-9-16)19-18(22(24)29-21)3-2-12-26-19/h2-5,10-12,15-16,28H,6-9,13,25H2,1H3,(H,27,30)
InChIKeyWITSYZLHKBGMMR-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.01
Rot. Bonds6

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

8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376580) has the molecular formula C23H26BrN5O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID45376580
Molecular FormulaC23H26BrN5O2
Molecular Weight484.40 g/mol
Exact Mass483.13
IUPAC Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1
InChIInChI=1S/C23H26BrN5O2/c1-31-17-10-4-14(5-11-17)13-27-23(30)21-20(28-16-8-6-15(25)7-9-16)19-18(22(24)29-21)3-2-12-26-19/h2-5,10-12,15-16,28H,6-9,13,25H2,1H3,(H,27,30)
InChIKeyWITSYZLHKBGMMR-UHFFFAOYSA-N
XLogP4.01
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.01
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-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 45376580) is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide is COc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1.
What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is WITSYZLHKBGMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O2/c1-31-17-10-4-14(5-11-17)13-27-23(30)21-20(28-16-8-6-15(25)7-9-16)19-18(22(24)29-21)3-2-12-26-19/h2-5,10-12,15-16,28H,6-9,13,25H2,1H3,(H,27,30).
What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 484.40 g/mol, XLogP of 4.01, 6 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-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).