7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C27H34N8O2 — CID 23540131

IUPAC7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ccccc5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C27H34N8O2/c1-32(24-20-25-29-26(21-6-4-3-5-7-21)31-35(25)27(28)30-24)12-13-33-14-16-34(17-15-33)22-8-10-23(11-9-22)37-19-18-36-2/h3-11,20H,12-19H2,1-2H3,(H2,28,30)
InChIKeyFSXLVZDXMKYYFE-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.66
Rot. Bonds10

About 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 23540131) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID23540131
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ccccc5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C27H34N8O2/c1-32(24-20-25-29-26(21-6-4-3-5-7-21)31-35(25)27(28)30-24)12-13-33-14-16-34(17-15-33)22-8-10-23(11-9-22)37-19-18-36-2/h3-11,20H,12-19H2,1-2H3,(H2,28,30)
InChIKeyFSXLVZDXMKYYFE-UHFFFAOYSA-N
XLogP2.66
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 23540131) is 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is COCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ccccc5)nn4c(N)n3)CC2)cc1.
What is the InChIKey of 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is FSXLVZDXMKYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-32(24-20-25-29-26(21-6-4-3-5-7-21)31-35(25)27(28)30-24)12-13-33-14-16-34(17-15-33)22-8-10-23(11-9-22)37-19-18-36-2/h3-11,20H,12-19H2,1-2H3,(H2,28,30).
What are the key properties of 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 502.62 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 23540131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).