3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine

C29H32F2N6O2 — CID 50906989

About 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine

3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine (PubChem CID 50906989) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine.

Molecular Properties

• Compound Name: 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine
• PubChem CID: 50906989
• Molecular Formula: C29H32F2N6O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine
• SMILES: COCCCN(C)c1ncc(N2CCOCC2)cc1Nc1c(C)c(-c2ccccn2)nc2cc(F)cc(F)c12
• InChI: InChI=1S/C29H32F2N6O2/c1-19-27(23-7-4-5-8-32-23)34-24-16-20(30)15-22(31)26(24)28(19)35-25-17-21(37-10-13-39-14-11-37)18-33-29(25)36(2)9-6-12-38-3/h4-5,7-8,15-18H,6,9-14H2,1-3H3,(H,34,35)
• InChIKey: DMNQPZYUFZKFSD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine?

The IUPAC name of 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine (CID 50906989) is 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine.

What is the SMILES notation for 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine?

The canonical SMILES for 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine is COCCCN(C)c1ncc(N2CCOCC2)cc1Nc1c(C)c(-c2ccccn2)nc2cc(F)cc(F)c12.

What is the InChIKey of 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine?

The InChIKey is DMNQPZYUFZKFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-19-27(23-7-4-5-8-32-23)34-24-16-20(30)15-22(31)26(24)28(19)35-25-17-21(37-10-13-39-14-11-37)18-33-29(25)36(2)9-6-12-38-3/h4-5,7-8,15-18H,6,9-14H2,1-3H3,(H,34,35).

What are the key properties of 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine?

3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine has a molecular weight of 534.61 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-2-N-(3-methoxypropyl)-2-N-methyl-5-morpholin-4-ylpyridine-2,3-diamine is sourced from PubChem (CID 50906989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).