N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine

C27H29ClN4O2 — CID 58683675

IUPACN-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine
SMILESCCC(C)c1ccc(Nc2nc(COCCOC)cc3nc(-c4ncccc4Cl)ccc23)cc1
InChIInChI=1S/C27H29ClN4O2/c1-4-18(2)19-7-9-20(10-8-19)30-27-22-11-12-24(26-23(28)6-5-13-29-26)32-25(22)16-21(31-27)17-34-15-14-33-3/h5-13,16,18H,4,14-15,17H2,1-3H3,(H,30,31)
InChIKeyBBJUWZYSXGNLMY-UHFFFAOYSA-N
MW477.01 g/mol
LogP6.77
Rot. Bonds10

About N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine

N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine (PubChem CID 58683675) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine
PubChem CID58683675
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC NameN-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine
SMILESCCC(C)c1ccc(Nc2nc(COCCOC)cc3nc(-c4ncccc4Cl)ccc23)cc1
InChIInChI=1S/C27H29ClN4O2/c1-4-18(2)19-7-9-20(10-8-19)30-27-22-11-12-24(26-23(28)6-5-13-29-26)32-25(22)16-21(31-27)17-34-15-14-33-3/h5-13,16,18H,4,14-15,17H2,1-3H3,(H,30,31)
InChIKeyBBJUWZYSXGNLMY-UHFFFAOYSA-N
XLogP6.77
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine (CID 58683675) is N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine is CCC(C)c1ccc(Nc2nc(COCCOC)cc3nc(-c4ncccc4Cl)ccc23)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine?
The InChIKey is BBJUWZYSXGNLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-4-18(2)19-7-9-20(10-8-19)30-27-22-11-12-24(26-23(28)6-5-13-29-26)32-25(22)16-21(31-27)17-34-15-14-33-3/h5-13,16,18H,4,14-15,17H2,1-3H3,(H,30,31).
What are the key properties of N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine?
N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine has a molecular weight of 477.01 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-(3-chloro-2-pyridinyl)-7-(2-methoxyethoxymethyl)-1,6-naphthyridin-5-amine is sourced from PubChem (CID 58683675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).