N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine

C27H30ClN7O — CID 155561669

About N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (PubChem CID 155561669) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
• PubChem CID: 155561669
• Molecular Formula: C27H30ClN7O
• Molecular Weight: 504.04 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
• SMILES: Cc1cc(N2CCOCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1
• InChI: InChI=1S/C27H30ClN7O/c1-20-17-26(34-13-15-36-16-14-34)33-27(32-20)35(19-22-5-2-3-9-29-22)12-4-10-30-24-8-11-31-25-18-21(28)6-7-23(24)25/h2-3,5-9,11,17-18H,4,10,12-16,19H2,1H3,(H,30,31)
• InChIKey: APCXQTLVPVVFHH-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 79.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.04
LogP ≤ 5	4.73
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 N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (CID 155561669) is N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is Cc1cc(N2CCOCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

The InChIKey is APCXQTLVPVVFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O/c1-20-17-26(34-13-15-36-16-14-34)33-27(32-20)35(19-22-5-2-3-9-29-22)12-4-10-30-24-8-11-31-25-18-21(28)6-7-23(24)25/h2-3,5-9,11,17-18H,4,10,12-16,19H2,1H3,(H,30,31).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 504.04 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155561669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).