8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide

C23H25BrClN5O2 — CID 45376840

IUPAC8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1Cl
InChIInChI=1S/C23H25BrClN5O2/c1-32-18-9-4-13(11-17(18)25)12-28-23(31)21-20(29-15-7-5-14(26)6-8-15)19-16(22(24)30-21)3-2-10-27-19/h2-4,9-11,14-15,29H,5-8,12,26H2,1H3,(H,28,31)
InChIKeySUAWLTUNMIOQFT-UHFFFAOYSA-N
MW518.84 g/mol
LogP4.67
Rot. Bonds6

About 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide

8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376840) has the molecular formula C23H25BrClN5O2 and a molecular weight of 518.84 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID45376840
Molecular FormulaC23H25BrClN5O2
Molecular Weight518.84 g/mol
Exact Mass517.09
IUPAC Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1Cl
InChIInChI=1S/C23H25BrClN5O2/c1-32-18-9-4-13(11-17(18)25)12-28-23(31)21-20(29-15-7-5-14(26)6-8-15)19-16(22(24)30-21)3-2-10-27-19/h2-4,9-11,14-15,29H,5-8,12,26H2,1H3,(H,28,31)
InChIKeySUAWLTUNMIOQFT-UHFFFAOYSA-N
XLogP4.67
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.84
LogP ≤ 54.67
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-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 45376840) is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide is COc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1Cl.
What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is SUAWLTUNMIOQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O2/c1-32-18-9-4-13(11-17(18)25)12-28-23(31)21-20(29-15-7-5-14(26)6-8-15)19-16(22(24)30-21)3-2-10-27-19/h2-4,9-11,14-15,29H,5-8,12,26H2,1H3,(H,28,31).
What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide?
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 518.84 g/mol, XLogP of 4.67, 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-[(3-chloro-4-methoxyphenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).