4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide

C27H32FN9O3 — CID 66585882

About 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide

4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide (PubChem CID 66585882) has the molecular formula C27H32FN9O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide
• PubChem CID: 66585882
• Molecular Formula: C27H32FN9O3
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.26
• IUPAC Name: 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide
• SMILES: CNC(=O)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C27H32FN9O3/c1-29-27(39)37-12-2-11-35(13-14-37)24-32-23(33-25(34-24)36-15-17-40-18-16-36)19-3-7-21(8-4-19)30-26(38)31-22-9-5-20(28)6-10-22/h3-10H,2,11-18H2,1H3,(H,29,39)(H2,30,31,38)
• InChIKey: YXZVESQMYOFRKY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide (CID 66585882) is 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide is CNC(=O)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide?

The InChIKey is YXZVESQMYOFRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O3/c1-29-27(39)37-12-2-11-35(13-14-37)24-32-23(33-25(34-24)36-15-17-40-18-16-36)19-3-7-21(8-4-19)30-26(38)31-22-9-5-20(28)6-10-22/h3-10H,2,11-18H2,1H3,(H,29,39)(H2,30,31,38).

What are the key properties of 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide?

4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 66585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).