4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide

C30H36N8O3 — CID 68958716

IUPAC4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C(=O)NCCN(C)c3ccccc3C)cc2)n1
InChIInChI=1S/C30H36N8O3/c1-21-6-4-5-7-26(21)36(2)15-14-32-28(39)22-8-10-23(11-9-22)38-29(31)34-30(35-38)33-25-13-12-24(20-27(25)40-3)37-16-18-41-19-17-37/h4-13,20H,14-19H2,1-3H3,(H,32,39)(H3,31,33,34,35)
InChIKeyBEDPKOQSYZMQGZ-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.61
Rot. Bonds10

About 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide

4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide (PubChem CID 68958716) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide
PubChem CID68958716
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C(=O)NCCN(C)c3ccccc3C)cc2)n1
InChIInChI=1S/C30H36N8O3/c1-21-6-4-5-7-26(21)36(2)15-14-32-28(39)22-8-10-23(11-9-22)38-29(31)34-30(35-38)33-25-13-12-24(20-27(25)40-3)37-16-18-41-19-17-37/h4-13,20H,14-19H2,1-3H3,(H,32,39)(H3,31,33,34,35)
InChIKeyBEDPKOQSYZMQGZ-UHFFFAOYSA-N
XLogP3.61
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976216
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976139
4-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790854
[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone
CID 58976439
5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
CID 57396986
N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-morpholin-4-ylbenzamide
CID 131942685
3,4,5-trimethoxy-N-(2-methyl-5-morpholin-4-ylphenyl)benzamide
CID 110362463
N-[3-(4-methoxyphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 70702781
N-(2-methoxy-4-morpholin-4-ylphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865823
2-[[4-(2-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a][1,3,5]triazin-2-yl]amino]-N-methylbenzamide
CID 118725432
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117076920

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide?
The IUPAC name of 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide (CID 68958716) is 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide.
What is the SMILES notation for 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide?
The canonical SMILES for 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide is COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C(=O)NCCN(C)c3ccccc3C)cc2)n1.
What is the InChIKey of 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide?
The InChIKey is BEDPKOQSYZMQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-21-6-4-5-7-26(21)36(2)15-14-32-28(39)22-8-10-23(11-9-22)38-29(31)34-30(35-38)33-25-13-12-24(20-27(25)40-3)37-16-18-41-19-17-37/h4-13,20H,14-19H2,1-3H3,(H,32,39)(H3,31,33,34,35).
What are the key properties of 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide?
4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide has a molecular weight of 556.67 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(N,2-dimethylanilino)ethyl]benzamide is sourced from PubChem (CID 68958716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).