4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide

C26H25N5OS — CID 25159980

IUPAC4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc3ncnc(NCCc4c(C)[nH]c5c(C)cccc45)c3s2)cc1
InChIInChI=1S/C26H25N5OS/c1-15-5-4-6-20-19(16(2)31-23(15)20)11-12-28-25-24-21(29-14-30-25)13-22(33-24)17-7-9-18(10-8-17)26(32)27-3/h4-10,13-14,31H,11-12H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyVJKNFJPZAQHQIL-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.47
Rot. Bonds6

About 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide

4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide (PubChem CID 25159980) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide
PubChem CID25159980
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc3ncnc(NCCc4c(C)[nH]c5c(C)cccc45)c3s2)cc1
InChIInChI=1S/C26H25N5OS/c1-15-5-4-6-20-19(16(2)31-23(15)20)11-12-28-25-24-21(29-14-30-25)13-22(33-24)17-7-9-18(10-8-17)26(32)27-3/h4-10,13-14,31H,11-12H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyVJKNFJPZAQHQIL-UHFFFAOYSA-N
XLogP5.47
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide?
The IUPAC name of 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide (CID 25159980) is 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc3ncnc(NCCc4c(C)[nH]c5c(C)cccc45)c3s2)cc1.
What is the InChIKey of 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide?
The InChIKey is VJKNFJPZAQHQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-15-5-4-6-20-19(16(2)31-23(15)20)11-12-28-25-24-21(29-14-30-25)13-22(33-24)17-7-9-18(10-8-17)26(32)27-3/h4-10,13-14,31H,11-12H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide?
4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide has a molecular weight of 455.59 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 25159980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).