1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine

C24H28ClN9S — CID 25106928

IUPAC1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4cnc5c(c4)CCCN(C4CCCC4)CC5)nc3N)nc(Cl)nc12
InChIInChI=1S/C24H28ClN9S/c1-14-13-35-20-19(14)29-22(25)30-21(20)34-23(26)31-24(32-34)28-16-11-15-5-4-9-33(17-6-2-3-7-17)10-8-18(15)27-12-16/h11-13,17H,2-10H2,1H3,(H3,26,28,31,32)
InChIKeyKWULQTYOQYLFBY-UHFFFAOYSA-N
MW510.07 g/mol
LogP4.69
Rot. Bonds4

About 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 25106928) has the molecular formula C24H28ClN9S and a molecular weight of 510.07 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine
PubChem CID25106928
Molecular FormulaC24H28ClN9S
Molecular Weight510.07 g/mol
Exact Mass509.19
IUPAC Name1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1csc2c(-n3nc(Nc4cnc5c(c4)CCCN(C4CCCC4)CC5)nc3N)nc(Cl)nc12
InChIInChI=1S/C24H28ClN9S/c1-14-13-35-20-19(14)29-22(25)30-21(20)34-23(26)31-24(32-34)28-16-11-15-5-4-9-33(17-6-2-3-7-17)10-8-18(15)27-12-16/h11-13,17H,2-10H2,1H3,(H3,26,28,31,32)
InChIKeyKWULQTYOQYLFBY-UHFFFAOYSA-N
XLogP4.69
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.07
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine (CID 25106928) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4cnc5c(c4)CCCN(C4CCCC4)CC5)nc3N)nc(Cl)nc12.
What is the InChIKey of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is KWULQTYOQYLFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN9S/c1-14-13-35-20-19(14)29-22(25)30-21(20)34-23(26)31-24(32-34)28-16-11-15-5-4-9-33(17-6-2-3-7-17)10-8-18(15)27-12-16/h11-13,17H,2-10H2,1H3,(H3,26,28,31,32).
What are the key properties of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine?
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 510.07 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(8-cyclopentyl-6,7,9,10-tetrahydro-5H-pyrido[2,3-d]azocin-3-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25106928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).