N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C26H32N8O2 — CID 6616576

IUPACN-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(N2CCN(c3nc(Nc4ccc(NC(C)=O)cc4)nc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C26H32N8O2/c1-19(35)27-20-5-7-21(8-6-20)28-24-29-25(33-13-3-4-14-33)31-26(30-24)34-17-15-32(16-18-34)22-9-11-23(36-2)12-10-22/h5-12H,3-4,13-18H2,1-2H3,(H,27,35)(H,28,29,30,31)
InChIKeyZVYFRKPSCDXFKI-UHFFFAOYSA-N
MW488.60 g/mol
LogP3.51
Rot. Bonds7

About N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 6616576) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID6616576
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC NameN-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(N2CCN(c3nc(Nc4ccc(NC(C)=O)cc4)nc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C26H32N8O2/c1-19(35)27-20-5-7-21(8-6-20)28-24-29-25(33-13-3-4-14-33)31-26(30-24)34-17-15-32(16-18-34)22-9-11-23(36-2)12-10-22/h5-12H,3-4,13-18H2,1-2H3,(H,27,35)(H,28,29,30,31)
InChIKeyZVYFRKPSCDXFKI-UHFFFAOYSA-N
XLogP3.51
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 6616576) is N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide is COc1ccc(N2CCN(c3nc(Nc4ccc(NC(C)=O)cc4)nc(N4CCCC4)n3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is ZVYFRKPSCDXFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-19(35)27-20-5-7-21(8-6-20)28-24-29-25(33-13-3-4-14-33)31-26(30-24)34-17-15-32(16-18-34)22-9-11-23(36-2)12-10-22/h5-12H,3-4,13-18H2,1-2H3,(H,27,35)(H,28,29,30,31).
What are the key properties of N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 488.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 6616576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).