N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide

C26H32N8O4 — CID 56677282

IUPACN-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H32N8O4/c1-33(2)13-12-27-23(35)19-6-10-21(11-7-19)29-25(36)28-20-8-4-18(5-9-20)22-30-24(32-26(31-22)37-3)34-14-16-38-17-15-34/h4-11H,12-17H2,1-3H3,(H,27,35)(H2,28,29,36)
InChIKeyMPVZERIWUAYICQ-UHFFFAOYSA-N
MW520.59 g/mol
LogP2.32
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 56677282) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID56677282
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H32N8O4/c1-33(2)13-12-27-23(35)19-6-10-21(11-7-19)29-25(36)28-20-8-4-18(5-9-20)22-30-24(32-26(31-22)37-3)34-14-16-38-17-15-34/h4-11H,12-17H2,1-3H3,(H,27,35)(H2,28,29,36)
InChIKeyMPVZERIWUAYICQ-UHFFFAOYSA-N
XLogP2.32
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (CID 56677282) is N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is MPVZERIWUAYICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-33(2)13-12-27-23(35)19-6-10-21(11-7-19)29-25(36)28-20-8-4-18(5-9-20)22-30-24(32-26(31-22)37-3)34-14-16-38-17-15-34/h4-11H,12-17H2,1-3H3,(H,27,35)(H2,28,29,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 520.59 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 56677282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).