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

C28H34N10O4 — CID 91160632

IUPAC4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(CN4CCCN(C(N)=O)CC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C28H34N10O4/c29-24(39)19-2-6-21(7-3-19)31-28(41)32-22-8-4-20(5-9-22)25-33-23(34-27(35-25)38-14-16-42-17-15-38)18-36-10-1-11-37(13-12-36)26(30)40/h2-9H,1,10-18H2,(H2,29,39)(H2,30,40)(H2,31,32,41)
InChIKeySKIWMTATRCNAPC-UHFFFAOYSA-N
MW574.65 g/mol
LogP1.70
Rot. Bonds7

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

4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 91160632) has the molecular formula C28H34N10O4 and a molecular weight of 574.65 g/mol. Its IUPAC name is 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID91160632
Molecular FormulaC28H34N10O4
Molecular Weight574.65 g/mol
Exact Mass574.28
IUPAC Name4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(CN4CCCN(C(N)=O)CC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C28H34N10O4/c29-24(39)19-2-6-21(7-3-19)31-28(41)32-22-8-4-20(5-9-22)25-33-23(34-27(35-25)38-14-16-42-17-15-38)18-36-10-1-11-37(13-12-36)26(30)40/h2-9H,1,10-18H2,(H2,29,39)(H2,30,40)(H2,31,32,41)
InChIKeySKIWMTATRCNAPC-UHFFFAOYSA-N
XLogP1.70
TPSA184.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 91558507
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929
1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585722
1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 66585998
1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 87059834
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
1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 66585697
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide (CID 91160632) is 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide is NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(CN4CCCN(C(N)=O)CC4)nc(N4CCOCC4)n3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is SKIWMTATRCNAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O4/c29-24(39)19-2-6-21(7-3-19)31-28(41)32-22-8-4-20(5-9-22)25-33-23(34-27(35-25)38-14-16-42-17-15-38)18-36-10-1-11-37(13-12-36)26(30)40/h2-9H,1,10-18H2,(H2,29,39)(H2,30,40)(H2,31,32,41).
What are the key properties of 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 574.65 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91160632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).