1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

C26H31FN8O2 — CID 66585746

IUPAC1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCN1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C26H31FN8O2/c1-33-11-2-12-34(14-13-33)24-30-23(31-25(32-24)35-15-17-37-18-16-35)19-3-7-21(8-4-19)28-26(36)29-22-9-5-20(27)6-10-22/h3-10H,2,11-18H2,1H3,(H2,28,29,36)
InChIKeyPIVQZEJBMVWZCF-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.30
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 66585746) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID66585746
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Name1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCN1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C26H31FN8O2/c1-33-11-2-12-34(14-13-33)24-30-23(31-25(32-24)35-15-17-37-18-16-35)19-3-7-21(8-4-19)28-26(36)29-22-9-5-20(27)6-10-22/h3-10H,2,11-18H2,1H3,(H2,28,29,36)
InChIKeyPIVQZEJBMVWZCF-UHFFFAOYSA-N
XLogP3.30
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (CID 66585746) is 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is CN1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is PIVQZEJBMVWZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-33-11-2-12-34(14-13-33)24-30-23(31-25(32-24)35-15-17-37-18-16-35)19-3-7-21(8-4-19)28-26(36)29-22-9-5-20(27)6-10-22/h3-10H,2,11-18H2,1H3,(H2,28,29,36).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 506.59 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 66585746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).