1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

C25H29ClFN9S — CID 87759985

About 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 87759985) has the molecular formula C25H29ClFN9S and a molecular weight of 542.09 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 87759985
• Molecular Formula: C25H29ClFN9S
• Molecular Weight: 542.09 g/mol
• Exact Mass: 541.19
• IUPAC Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: Cc1csc2c(-n3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc3N)nc(Cl)nc12
• InChI: InChI=1S/C25H29ClFN9S/c1-15-14-37-21-20(15)30-23(26)31-22(21)36-24(28)32-25(33-36)29-16-5-6-19(18(27)13-16)35-11-7-17(8-12-35)34-9-3-2-4-10-34/h5-6,13-14,17H,2-4,7-12H2,1H3,(H3,28,29,32,33)
• InChIKey: WNVKOEMULFKSHN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 87759985) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-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-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc3N)nc(Cl)nc12.

What is the InChIKey of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is WNVKOEMULFKSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN9S/c1-15-14-37-21-20(15)30-23(26)31-22(21)36-24(28)32-25(33-36)29-16-5-6-19(18(27)13-16)35-11-7-17(8-12-35)34-9-3-2-4-10-34/h5-6,13-14,17H,2-4,7-12H2,1H3,(H3,28,29,32,33).

What are the key properties of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 542.09 g/mol, XLogP of 5.15, 5 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-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87759985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).