1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine

C23H27ClFN9S — CID 87760055

About 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 87760055) has the molecular formula C23H27ClFN9S and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 87760055
• Molecular Formula: C23H27ClFN9S
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CC)C1CCN(c2ccc(Nc3nc(N)n(-c4nc(Cl)nc5c(C)csc45)n3)cc2F)C1
• InChI: InChI=1S/C23H27ClFN9S/c1-4-32(5-2)15-8-9-33(11-15)17-7-6-14(10-16(17)25)27-23-30-22(26)34(31-23)20-19-18(13(3)12-35-19)28-21(24)29-20/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3,(H3,26,27,30,31)
• InChIKey: IWHUPCRTRAJPML-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	4.62
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-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine (CID 87760055) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-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-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine is CCN(CC)C1CCN(c2ccc(Nc3nc(N)n(-c4nc(Cl)nc5c(C)csc45)n3)cc2F)C1.

What is the InChIKey of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is IWHUPCRTRAJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN9S/c1-4-32(5-2)15-8-9-33(11-15)17-7-6-14(10-16(17)25)27-23-30-22(26)34(31-23)20-19-18(13(3)12-35-19)28-21(24)29-20/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3,(H3,26,27,30,31).

What are the key properties of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine?

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 516.05 g/mol, XLogP of 4.62, 7 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-[4-[3-(diethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87760055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).