6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C26H28ClF3N8 — CID 11577506

About 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 11577506) has the molecular formula C26H28ClF3N8 and a molecular weight of 545.01 g/mol. Its IUPAC name is 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 11577506
• Molecular Formula: C26H28ClF3N8
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.21
• IUPAC Name: 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• SMILES: C=CCN(CC=C)c1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)C[C@H]2C)n1
• InChI: InChI=1S/C26H28ClF3N8/c1-4-13-36(14-5-2)24-33-23(32-20-10-8-19(9-11-20)26(28,29)30)34-25(35-24)38-16-15-37(17-18(38)3)22-21(27)7-6-12-31-22/h4-12,18H,1-2,13-17H2,3H3,(H,32,33,34,35)/t18-/m1/s1
• InChIKey: NZKHXQJDDNQHSJ-GOSISDBHSA-N
• XLogP: 5.58
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 11577506) is 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is C=CCN(CC=C)c1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)C[C@H]2C)n1.

What is the InChIKey of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is NZKHXQJDDNQHSJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28ClF3N8/c1-4-13-36(14-5-2)24-33-23(32-20-10-8-19(9-11-20)26(28,29)30)34-25(35-24)38-16-15-37(17-18(38)3)22-21(27)7-6-12-31-22/h4-12,18H,1-2,13-17H2,3H3,(H,32,33,34,35)/t18-/m1/s1.

What are the key properties of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?

6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 545.01 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N,4-N-bis(prop-2-enyl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11577506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).