N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide

C28H34N8O3 — CID 66585918

IUPACN-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NC4CN(C)C4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H34N8O3/c1-18(2)24-32-25(34-27(33-24)36-12-14-39-15-13-36)19-4-8-21(9-5-19)30-28(38)31-22-10-6-20(7-11-22)26(37)29-23-16-35(3)17-23/h4-11,18,23H,12-17H2,1-3H3,(H,29,37)(H2,30,31,38)
InChIKeyXCZCKJROZVBDPI-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.19
Rot. Bonds7

About N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide

N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 66585918) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID66585918
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC NameN-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NC4CN(C)C4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H34N8O3/c1-18(2)24-32-25(34-27(33-24)36-12-14-39-15-13-36)19-4-8-21(9-5-19)30-28(38)31-22-10-6-20(7-11-22)26(37)29-23-16-35(3)17-23/h4-11,18,23H,12-17H2,1-3H3,(H,29,37)(H2,30,31,38)
InChIKeyXCZCKJROZVBDPI-UHFFFAOYSA-N
XLogP3.19
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide
CID 66585608
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585773
4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 67021839
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
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
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-ethylurea
CID 44514481
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
1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66586093
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-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea
CID 160887905
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 66585865

Frequently Asked Questions

What is the IUPAC name of N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (CID 66585918) is N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is CC(C)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NC4CN(C)C4)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is XCZCKJROZVBDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-18(2)24-32-25(34-27(33-24)36-12-14-39-15-13-36)19-4-8-21(9-5-19)30-28(38)31-22-10-6-20(7-11-22)26(37)29-23-16-35(3)17-23/h4-11,18,23H,12-17H2,1-3H3,(H,29,37)(H2,30,31,38).
What are the key properties of N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 530.63 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylazetidin-3-yl)-4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 66585918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).