3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C27H32FN9S — CID 68969557

About 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 68969557) has the molecular formula C27H32FN9S and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 68969557
• Molecular Formula: C27H32FN9S
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.25
• IUPAC Name: 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Cc1csc2c(-n3nc(Nc4ccc(N5CCN([C@H]6C[C@@H]7CC[C@H]6C7)C(C)C5)c(F)c4)nc3N)ncnc12
• InChI: InChI=1S/C27H32FN9S/c1-15-13-38-24-23(15)30-14-31-25(24)37-26(29)33-27(34-37)32-19-5-6-21(20(28)11-19)35-7-8-36(16(2)12-35)22-10-17-3-4-18(22)9-17/h5-6,11,13-14,16-18,22H,3-4,7-10,12H2,1-2H3,(H3,29,32,33,34)/t16?,17-,18+,22+/m1/s1
• InChIKey: BKZUASXAMNWZSE-CUCNJXAHSA-N
• XLogP: 4.74
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.74
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 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 68969557) is 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc(N5CCN([C@H]6C[C@@H]7CC[C@H]6C7)C(C)C5)c(F)c4)nc3N)ncnc12.

What is the InChIKey of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is BKZUASXAMNWZSE-CUCNJXAHSA-N. The full InChI is InChI=1S/C27H32FN9S/c1-15-13-38-24-23(15)30-14-31-25(24)37-26(29)33-27(34-37)32-19-5-6-21(20(28)11-19)35-7-8-36(16(2)12-35)22-10-17-3-4-18(22)9-17/h5-6,11,13-14,16-18,22H,3-4,7-10,12H2,1-2H3,(H3,29,32,33,34)/t16?,17-,18+,22+/m1/s1.

What are the key properties of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 533.68 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 68969557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).