azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen

C28H52ClN11O2 — CID 169428199

About azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen

azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen (PubChem CID 169428199) has the molecular formula C28H52ClN11O2 and a molecular weight of 610.25 g/mol. Its IUPAC name is azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen
• PubChem CID: 169428199
• Molecular Formula: C28H52ClN11O2
• Molecular Weight: 610.25 g/mol
• Exact Mass: 609.40
• IUPAC Name: azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen
• SMILES: N.N.N.N.O=C(CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)Nc1ccccc1Cl.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H32ClN7O2.4H3N.4H2/c29-22-9-3-4-10-23(22)31-25(38)19-24(37)20-11-13-21(14-12-20)30-26-32-27(35-15-5-1-6-16-35)34-28(33-26)36-17-7-2-8-18-36;;;;;;;;/h3-4,9-14H,1-2,5-8,15-19H2,(H,31,38)(H,30,32,33,34);4*1H3;4*1H
• InChIKey: KWTUZAYQSAQKOW-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 243.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	610.25
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen?

The IUPAC name of azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen (CID 169428199) is azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen.

What is the SMILES notation for azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen?

The canonical SMILES for azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen is N.N.N.N.O=C(CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)Nc1ccccc1Cl.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen?

The InChIKey is KWTUZAYQSAQKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2.4H3N.4H2/c29-22-9-3-4-10-23(22)31-25(38)19-24(37)20-11-13-21(14-12-20)30-26-32-27(35-15-5-1-6-16-35)34-28(33-26)36-17-7-2-8-18-36;;;;;;;;/h3-4,9-14H,1-2,5-8,15-19H2,(H,31,38)(H,30,32,33,34);4*1H3;4*1H.

What are the key properties of azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen?

azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen has a molecular weight of 610.25 g/mol, XLogP of 7.09, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;N-(2-chlorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide;molecular hydrogen is sourced from PubChem (CID 169428199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).