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

C26H26BrN5O — CID 71527588

IUPAC8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3cccc4ccccc34)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C26H26BrN5O/c27-25-21-9-4-14-29-22(21)23(31-19-12-10-18(28)11-13-19)24(32-25)26(33)30-15-17-7-3-6-16-5-1-2-8-20(16)17/h1-9,14,18-19,31H,10-13,15,28H2,(H,30,33)
InChIKeyKZAZNPUVGLIFCC-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.16
Rot. Bonds5

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

8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide (PubChem CID 71527588) has the molecular formula C26H26BrN5O and a molecular weight of 504.43 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide
PubChem CID71527588
Molecular FormulaC26H26BrN5O
Molecular Weight504.43 g/mol
Exact Mass503.13
IUPAC Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3cccc4ccccc34)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C26H26BrN5O/c27-25-21-9-4-14-29-22(21)23(31-19-12-10-18(28)11-13-19)24(32-25)26(33)30-15-17-7-3-6-16-5-1-2-8-20(16)17/h1-9,14,18-19,31H,10-13,15,28H2,(H,30,33)
InChIKeyKZAZNPUVGLIFCC-UHFFFAOYSA-N
XLogP5.16
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.16
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-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide (CID 71527588) is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide is NC1CCC(Nc2c(C(=O)NCc3cccc4ccccc34)nc(Br)c3cccnc23)CC1.
What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide?
The InChIKey is KZAZNPUVGLIFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O/c27-25-21-9-4-14-29-22(21)23(31-19-12-10-18(28)11-13-19)24(32-25)26(33)30-15-17-7-3-6-16-5-1-2-8-20(16)17/h1-9,14,18-19,31H,10-13,15,28H2,(H,30,33).
What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide?
8-[(4-aminocyclohexyl)amino]-5-bromo-N-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide has a molecular weight of 504.43 g/mol, XLogP of 5.16, 5 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-(naphthalen-1-ylmethyl)-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 71527588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).