3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C27H34N10S — CID 69267569

About 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69267569) has the molecular formula C27H34N10S and a molecular weight of 530.71 g/mol. Its IUPAC name is 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 69267569
• Molecular Formula: C27H34N10S
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.27
• IUPAC Name: 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-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)cnc1N1CCN([C@H]2C[C@@H]3CC[C@H]2C3)[C@@H](C)C1
• InChI: InChI=1S/C27H34N10S/c1-15-8-20(32-27-33-26(28)37(34-27)25-23-22(30-14-31-25)16(2)13-38-23)11-29-24(15)35-6-7-36(17(3)12-35)21-10-18-4-5-19(21)9-18/h8,11,13-14,17-19,21H,4-7,9-10,12H2,1-3H3,(H3,28,32,33,34)/t17-,18+,19-,21-/m0/s1
• InChIKey: YQBRDGJLCFPLEY-JTJHWIPRSA-N
• XLogP: 4.31
• TPSA: 113.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 69267569) is 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-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)cnc1N1CCN([C@H]2C[C@@H]3CC[C@H]2C3)[C@@H](C)C1.

What is the InChIKey of 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is YQBRDGJLCFPLEY-JTJHWIPRSA-N. The full InChI is InChI=1S/C27H34N10S/c1-15-8-20(32-27-33-26(28)37(34-27)25-23-22(30-14-31-25)16(2)13-38-23)11-29-24(15)35-6-7-36(17(3)12-35)21-10-18-4-5-19(21)9-18/h8,11,13-14,17-19,21H,4-7,9-10,12H2,1-3H3,(H3,28,32,33,34)/t17-,18+,19-,21-/m0/s1.

What are the key properties of 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 530.71 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[6-[(3S)-4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69267569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).