5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C27H35N11S — CID 42601962

About 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 42601962) has the molecular formula C27H35N11S and a molecular weight of 545.72 g/mol. Its IUPAC name is 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 42601962
• Molecular Formula: C27H35N11S
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.28
• IUPAC Name: 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Cc1csc2c(-n3nc(N)nc3Nc3ccc(/C=C/CN4CCC(N5CCN(C)CC5)CC4)nc3)ncnc12
• InChI: InChI=1S/C27H35N11S/c1-19-17-39-24-23(19)30-18-31-25(24)38-27(33-26(28)34-38)32-21-6-5-20(29-16-21)4-3-9-36-10-7-22(8-11-36)37-14-12-35(2)13-15-37/h3-6,16-18,22H,7-15H2,1-2H3,(H3,28,32,33,34)/b4-3+
• InChIKey: XQKZWWGOMGCHNR-ONEGZZNKSA-N
• XLogP: 3.03
• TPSA: 117.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 42601962) is 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(N)nc3Nc3ccc(/C=C/CN4CCC(N5CCN(C)CC5)CC4)nc3)ncnc12.

What is the InChIKey of 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is XQKZWWGOMGCHNR-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H35N11S/c1-19-17-39-24-23(19)30-18-31-25(24)38-27(33-26(28)34-38)32-21-6-5-20(29-16-21)4-3-9-36-10-7-22(8-11-36)37-14-12-35(2)13-15-37/h3-6,16-18,22H,7-15H2,1-2H3,(H3,28,32,33,34)/b4-3+.

What are the key properties of 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 545.72 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[6-[(E)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-1-enyl]-3-pyridinyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 42601962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).