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

C27H34N8O4 — CID 56667023

IUPACN-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide
SMILESCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H34N8O4/c1-33(2)13-14-34(3)24(36)20-7-11-22(12-8-20)29-26(37)28-21-9-5-19(6-10-21)23-30-25(32-27(31-23)38-4)35-15-17-39-18-16-35/h5-12H,13-18H2,1-4H3,(H2,28,29,37)
InChIKeyDHEJWIJAJGWEQX-UHFFFAOYSA-N
MW534.62 g/mol
LogP2.66
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide (PubChem CID 56667023) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 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]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide
PubChem CID56667023
Molecular FormulaC27H34N8O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide
SMILESCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H34N8O4/c1-33(2)13-14-34(3)24(36)20-7-11-22(12-8-20)29-26(37)28-21-9-5-19(6-10-21)23-30-25(32-27(31-23)38-4)35-15-17-39-18-16-35/h5-12H,13-18H2,1-4H3,(H2,28,29,37)
InChIKeyDHEJWIJAJGWEQX-UHFFFAOYSA-N
XLogP2.66
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.66
H-Bond Donors ≤ 52
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]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide (CID 56667023) is N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide.
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]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide is COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(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]-N-methylbenzamide?
The InChIKey is DHEJWIJAJGWEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-33(2)13-14-34(3)24(36)20-7-11-22(12-8-20)29-26(37)28-21-9-5-19(6-10-21)23-30-25(32-27(31-23)38-4)35-15-17-39-18-16-35/h5-12H,13-18H2,1-4H3,(H2,28,29,37).
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]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide has a molecular weight of 534.62 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 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]-N-methylbenzamide is sourced from PubChem (CID 56667023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).