N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine

C20H21ClN4O — CID 174537908

IUPACN-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine
SMILES[H]/N=C(/c1cc(C)nc2cc(Nc3cccnc3Cl)ccc12)[C@H](CC)OC
InChIInChI=1S/C20H21ClN4O/c1-4-18(26-3)19(22)15-10-12(2)24-17-11-13(7-8-14(15)17)25-16-6-5-9-23-20(16)21/h5-11,18,22,25H,4H2,1-3H3/b22-19-/t18-/m0/s1
InChIKeySKDNGPIIMXDCAD-HBNHWDEFSA-N
MW368.87 g/mol
LogP5.13
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine

N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine (PubChem CID 174537908) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine
PubChem CID174537908
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC NameN-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine
SMILES[H]/N=C(/c1cc(C)nc2cc(Nc3cccnc3Cl)ccc12)[C@H](CC)OC
InChIInChI=1S/C20H21ClN4O/c1-4-18(26-3)19(22)15-10-12(2)24-17-11-13(7-8-14(15)17)25-16-6-5-9-23-20(16)21/h5-11,18,22,25H,4H2,1-3H3/b22-19-/t18-/m0/s1
InChIKeySKDNGPIIMXDCAD-HBNHWDEFSA-N
XLogP5.13
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.87
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine (CID 174537908) is N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine is [H]/N=C(/c1cc(C)nc2cc(Nc3cccnc3Cl)ccc12)[C@H](CC)OC.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine?
The InChIKey is SKDNGPIIMXDCAD-HBNHWDEFSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-4-18(26-3)19(22)15-10-12(2)24-17-11-13(7-8-14(15)17)25-16-6-5-9-23-20(16)21/h5-11,18,22,25H,4H2,1-3H3/b22-19-/t18-/m0/s1.
What are the key properties of N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine?
N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine has a molecular weight of 368.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine is sourced from PubChem (CID 174537908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).