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

C28H35N9S — CID 69020479

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

3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69020479) has the molecular formula C28H35N9S and a molecular weight of 529.72 g/mol. Its IUPAC name is 3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 69020479
• Molecular Formula: C28H35N9S
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.27
• IUPAC Name: 3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Cc1cc(Nc2nc(N)n(-c3ncnc4c(C)csc34)n2)ccc1N1CCN([C@H]2C[C@@H]3CC[C@H]2C3)[C@H](C)C1
• InChI: InChI=1S/C28H35N9S/c1-16-10-21(32-28-33-27(29)37(34-28)26-25-24(30-15-31-26)17(2)14-38-25)6-7-22(16)35-8-9-36(18(3)13-35)23-12-19-4-5-20(23)11-19/h6-7,10,14-15,18-20,23H,4-5,8-9,11-13H2,1-3H3,(H3,29,32,33,34)/t18-,19-,20+,23+/m1/s1
• InChIKey: CMYAMACWYJNQLI-UGTOYMOASA-N
• XLogP: 4.91
• 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	529.72
LogP ≤ 5	4.91
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-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 69020479) is 3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-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-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2nc(N)n(-c3ncnc4c(C)csc34)n2)ccc1N1CCN([C@H]2C[C@@H]3CC[C@H]2C3)[C@H](C)C1.

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

The InChIKey is CMYAMACWYJNQLI-UGTOYMOASA-N. The full InChI is InChI=1S/C28H35N9S/c1-16-10-21(32-28-33-27(29)37(34-28)26-25-24(30-15-31-26)17(2)14-38-25)6-7-22(16)35-8-9-36(18(3)13-35)23-12-19-4-5-20(23)11-19/h6-7,10,14-15,18-20,23H,4-5,8-9,11-13H2,1-3H3,(H3,29,32,33,34)/t18-,19-,20+,23+/m1/s1.

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

3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 529.72 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[(3R)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-3-methylphenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69020479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).