1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine

C26H30N8S — CID 25157428

IUPAC1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccc5c(c4)CC4CCC(C5)C4N4CCCC4)nc3N)ncnc12
InChIInChI=1S/C26H30N8S/c1-15-13-35-23-21(15)28-14-29-24(23)34-25(27)31-26(32-34)30-20-7-6-16-10-17-4-5-18(11-19(16)12-20)22(17)33-8-2-3-9-33/h6-7,12-14,17-18,22H,2-5,8-11H2,1H3,(H3,27,30,31,32)
InChIKeyHYZSEAQFMLODAA-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.50
Rot. Bonds4

About 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine

1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine (PubChem CID 25157428) has the molecular formula C26H30N8S and a molecular weight of 486.65 g/mol. Its IUPAC name is 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine
PubChem CID25157428
Molecular FormulaC26H30N8S
Molecular Weight486.65 g/mol
Exact Mass486.23
IUPAC Name1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4ccc5c(c4)CC4CCC(C5)C4N4CCCC4)nc3N)ncnc12
InChIInChI=1S/C26H30N8S/c1-15-13-35-23-21(15)28-14-29-24(23)34-25(27)31-26(32-34)30-20-7-6-16-10-17-4-5-18(11-19(16)12-20)22(17)33-8-2-3-9-33/h6-7,12-14,17-18,22H,2-5,8-11H2,1H3,(H3,27,30,31,32)
InChIKeyHYZSEAQFMLODAA-UHFFFAOYSA-N
XLogP4.50
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine (CID 25157428) is 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc5c(c4)CC4CCC(C5)C4N4CCCC4)nc3N)ncnc12.
What is the InChIKey of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is HYZSEAQFMLODAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8S/c1-15-13-35-23-21(15)28-14-29-24(23)34-25(27)31-26(32-34)30-20-7-6-16-10-17-4-5-18(11-19(16)12-20)22(17)33-8-2-3-9-33/h6-7,12-14,17-18,22H,2-5,8-11H2,1H3,(H3,27,30,31,32).
What are the key properties of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine?
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 486.65 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25157428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).