4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide

C24H29N7O3 — CID 59600365

IUPAC4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)cc1
InChIInChI=1S/C24H29N7O3/c1-17-26-23(29-24(27-17)31-13-11-30(12-14-31)15-16-32)28-19-5-9-21(10-6-19)34-20-7-3-18(4-8-20)22(33)25-2/h3-10,32H,11-16H2,1-2H3,(H,25,33)(H,26,27,28,29)
InChIKeyDAFQGYFUBASNLG-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.19
Rot. Bonds8

About 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide

4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide (PubChem CID 59600365) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide
PubChem CID59600365
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)cc1
InChIInChI=1S/C24H29N7O3/c1-17-26-23(29-24(27-17)31-13-11-30(12-14-31)15-16-32)28-19-5-9-21(10-6-19)34-20-7-3-18(4-8-20)22(33)25-2/h3-10,32H,11-16H2,1-2H3,(H,25,33)(H,26,27,28,29)
InChIKeyDAFQGYFUBASNLG-UHFFFAOYSA-N
XLogP2.19
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide?
The IUPAC name of 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide (CID 59600365) is 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide is CNC(=O)c1ccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide?
The InChIKey is DAFQGYFUBASNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-17-26-23(29-24(27-17)31-13-11-30(12-14-31)15-16-32)28-19-5-9-21(10-6-19)34-20-7-3-18(4-8-20)22(33)25-2/h3-10,32H,11-16H2,1-2H3,(H,25,33)(H,26,27,28,29).
What are the key properties of 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide?
4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide has a molecular weight of 463.54 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 59600365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).