4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C31H38N8O5 — CID 56660109

IUPAC4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H38N8O5/c40-28(32-12-15-38-13-1-2-14-38)23-5-9-25(10-6-23)34-30(41)33-24-7-3-22(4-8-24)27-35-29(39-16-19-42-20-17-39)37-31(36-27)44-26-11-18-43-21-26/h3-10,26H,1-2,11-21H2,(H,32,40)(H2,33,34,41)/t26-/m0/s1
InChIKeyQDCAVNQUDWDLDZ-SANMLTNESA-N
MW602.70 g/mol
LogP3.01
Rot. Bonds10

About 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 56660109) has the molecular formula C31H38N8O5 and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID56660109
Molecular FormulaC31H38N8O5
Molecular Weight602.70 g/mol
Exact Mass602.30
IUPAC Name4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H38N8O5/c40-28(32-12-15-38-13-1-2-14-38)23-5-9-25(10-6-23)34-30(41)33-24-7-3-22(4-8-24)27-35-29(39-16-19-42-20-17-39)37-31(36-27)44-26-11-18-43-21-26/h3-10,26H,1-2,11-21H2,(H,32,40)(H2,33,34,41)/t26-/m0/s1
InChIKeyQDCAVNQUDWDLDZ-SANMLTNESA-N
XLogP3.01
TPSA143.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea
CID 44516005
N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 177372606
N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 67028946
1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea
CID 157214383
4-(cyclobutanecarbonylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 48581633
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929
4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide
CID 66585608
4-[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide
CID 66585990
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
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 66585863
N-[2-(methylamino)ethyl]-4-[[4-[4-(3-methylmorpholin-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 67029387

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 56660109) is 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is QDCAVNQUDWDLDZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N8O5/c40-28(32-12-15-38-13-1-2-14-38)23-5-9-25(10-6-23)34-30(41)33-24-7-3-22(4-8-24)27-35-29(39-16-19-42-20-17-39)37-31(36-27)44-26-11-18-43-21-26/h3-10,26H,1-2,11-21H2,(H,32,40)(H2,33,34,41)/t26-/m0/s1.
What are the key properties of 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 602.70 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 56660109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).