4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide

C34H40N10O — CID 11512769

IUPAC4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)cc1
InChIInChI=1S/C34H40N10O/c1-3-41(4-2)19-18-35-33(45)27-10-14-30(15-11-27)44-32-31(39-40-44)24-36-34(38-32)37-28-12-16-29(17-13-28)43-22-20-42(21-23-43)25-26-8-6-5-7-9-26/h5-17,24H,3-4,18-23,25H2,1-2H3,(H,35,45)(H,36,37,38)
InChIKeyNRNHAQACPDEDPQ-UHFFFAOYSA-N
MW604.76 g/mol
LogP4.35
Rot. Bonds12

About 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide

4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 11512769) has the molecular formula C34H40N10O and a molecular weight of 604.76 g/mol. Its IUPAC name is 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID11512769
Molecular FormulaC34H40N10O
Molecular Weight604.76 g/mol
Exact Mass604.34
IUPAC Name4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)cc1
InChIInChI=1S/C34H40N10O/c1-3-41(4-2)19-18-35-33(45)27-10-14-30(15-11-27)44-32-31(39-40-44)24-36-34(38-32)37-28-12-16-29(17-13-28)43-22-20-42(21-23-43)25-26-8-6-5-7-9-26/h5-17,24H,3-4,18-23,25H2,1-2H3,(H,35,45)(H,36,37,38)
InChIKeyNRNHAQACPDEDPQ-UHFFFAOYSA-N
XLogP4.35
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide (CID 11512769) is 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)cc1.
What is the InChIKey of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is NRNHAQACPDEDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N10O/c1-3-41(4-2)19-18-35-33(45)27-10-14-30(15-11-27)44-32-31(39-40-44)24-36-34(38-32)37-28-12-16-29(17-13-28)43-22-20-42(21-23-43)25-26-8-6-5-7-9-26/h5-17,24H,3-4,18-23,25H2,1-2H3,(H,35,45)(H,36,37,38).
What are the key properties of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 604.76 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 11512769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).