N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C25H31N9O2 — CID 2969869

IUPACN-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCCN1CCN(c2nc(Nc3ccc(NC(C)=O)cc3)nc(Nc3ccc(NC(C)=O)cc3)n2)CC1
InChIInChI=1S/C25H31N9O2/c1-4-33-13-15-34(16-14-33)25-31-23(28-21-9-5-19(6-10-21)26-17(2)35)30-24(32-25)29-22-11-7-20(8-12-22)27-18(3)36/h5-12H,4,13-16H2,1-3H3,(H,26,35)(H,27,36)(H2,28,29,30,31,32)
InChIKeyDKNFDAXWMOSUTI-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.42
Rot. Bonds8

About N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 2969869) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID2969869
Molecular FormulaC25H31N9O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCCN1CCN(c2nc(Nc3ccc(NC(C)=O)cc3)nc(Nc3ccc(NC(C)=O)cc3)n2)CC1
InChIInChI=1S/C25H31N9O2/c1-4-33-13-15-34(16-14-33)25-31-23(28-21-9-5-19(6-10-21)26-17(2)35)30-24(32-25)29-22-11-7-20(8-12-22)27-18(3)36/h5-12H,4,13-16H2,1-3H3,(H,26,35)(H,27,36)(H2,28,29,30,31,32)
InChIKeyDKNFDAXWMOSUTI-UHFFFAOYSA-N
XLogP3.42
TPSA127.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 2969869) is N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CCN1CCN(c2nc(Nc3ccc(NC(C)=O)cc3)nc(Nc3ccc(NC(C)=O)cc3)n2)CC1.
What is the InChIKey of N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is DKNFDAXWMOSUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-4-33-13-15-34(16-14-33)25-31-23(28-21-9-5-19(6-10-21)26-17(2)35)30-24(32-25)29-22-11-7-20(8-12-22)27-18(3)36/h5-12H,4,13-16H2,1-3H3,(H,26,35)(H,27,36)(H2,28,29,30,31,32).
What are the key properties of N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 489.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-acetamidoanilino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 2969869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).