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

C27H34N8O3S — CID 69073598

IUPAC4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCCCS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1
InChIInChI=1S/C27H34N8O3S/c1-4-7-17-39(37,38)23-10-8-9-21(18-23)30-27-29-19-24-25(31-27)35(33-32-24)22-13-11-20(12-14-22)26(36)28-15-16-34(5-2)6-3/h8-14,18-19H,4-7,15-17H2,1-3H3,(H,28,36)(H,29,30,31)
InChIKeyXAPDQTOGAZJCBC-UHFFFAOYSA-N
MW550.69 g/mol
LogP3.60
Rot. Bonds13

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

4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 69073598) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID69073598
Molecular FormulaC27H34N8O3S
Molecular Weight550.69 g/mol
Exact Mass550.25
IUPAC Name4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCCCS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1
InChIInChI=1S/C27H34N8O3S/c1-4-7-17-39(37,38)23-10-8-9-21(18-23)30-27-29-19-24-25(31-27)35(33-32-24)22-13-11-20(12-14-22)26(36)28-15-16-34(5-2)6-3/h8-14,18-19H,4-7,15-17H2,1-3H3,(H,28,36)(H,29,30,31)
InChIKeyXAPDQTOGAZJCBC-UHFFFAOYSA-N
XLogP3.60
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide (CID 69073598) is 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide is CCCCS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1.
What is the InChIKey of 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is XAPDQTOGAZJCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3S/c1-4-7-17-39(37,38)23-10-8-9-21(18-23)30-27-29-19-24-25(31-27)35(33-32-24)22-13-11-20(12-14-22)26(36)28-15-16-34(5-2)6-3/h8-14,18-19H,4-7,15-17H2,1-3H3,(H,28,36)(H,29,30,31).
What are the key properties of 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 550.69 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 69073598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).