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

C34H40N10O — CID 11578022

IUPAC4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)c3n2)cc1
InChIInChI=1S/C34H40N10O/c1-3-41(4-2)19-18-35-33(45)27-10-12-28(13-11-27)37-34-36-24-31-32(38-34)44(40-39-31)30-16-14-29(15-17-30)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)
InChIKeyGQFJJZLWIALCBF-UHFFFAOYSA-N
MW604.76 g/mol
LogP4.35
Rot. Bonds12

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

4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 11578022) has the molecular formula C34H40N10O and a molecular weight of 604.76 g/mol. Its IUPAC name is 4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID11578022
Molecular FormulaC34H40N10O
Molecular Weight604.76 g/mol
Exact Mass604.34
IUPAC Name4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)c3n2)cc1
InChIInChI=1S/C34H40N10O/c1-3-41(4-2)19-18-35-33(45)27-10-12-28(13-11-27)37-34-36-24-31-32(38-34)44(40-39-31)30-16-14-29(15-17-30)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)
InChIKeyGQFJJZLWIALCBF-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-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide (CID 11578022) is 4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)c3n2)cc1.
What is the InChIKey of 4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is GQFJJZLWIALCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N10O/c1-3-41(4-2)19-18-35-33(45)27-10-12-28(13-11-27)37-34-36-24-31-32(38-34)44(40-39-31)30-16-14-29(15-17-30)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-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide?
4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-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-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 11578022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).