6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine

C25H34F3N9 — CID 147845192

IUPAC6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCC(/C=C\C=C\C(F)(F)F)C1NNC(Nc2nc(Nc3ccccc3)nc(N3CCN(C)CC3)n2)C1C
InChIInChI=1S/C25H34F3N9/c1-17(9-7-8-12-25(26,27)28)20-18(2)21(35-34-20)30-23-31-22(29-19-10-5-4-6-11-19)32-24(33-23)37-15-13-36(3)14-16-37/h4-12,17-18,20-21,34-35H,13-16H2,1-3H3,(H2,29,30,31,32,33)/b9-7-,12-8+
InChIKeyHTTFCUJJTJBDGA-ZUQSVMQASA-N
MW517.60 g/mol
LogP3.53
Rot. Bonds8

About 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine

6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 147845192) has the molecular formula C25H34F3N9 and a molecular weight of 517.60 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID147845192
Molecular FormulaC25H34F3N9
Molecular Weight517.60 g/mol
Exact Mass517.29
IUPAC Name6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCC(/C=C\C=C\C(F)(F)F)C1NNC(Nc2nc(Nc3ccccc3)nc(N3CCN(C)CC3)n2)C1C
InChIInChI=1S/C25H34F3N9/c1-17(9-7-8-12-25(26,27)28)20-18(2)21(35-34-20)30-23-31-22(29-19-10-5-4-6-11-19)32-24(33-23)37-15-13-36(3)14-16-37/h4-12,17-18,20-21,34-35H,13-16H2,1-3H3,(H2,29,30,31,32,33)/b9-7-,12-8+
InChIKeyHTTFCUJJTJBDGA-ZUQSVMQASA-N
XLogP3.53
TPSA93.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 147845192) is 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine is CC(/C=C\C=C\C(F)(F)F)C1NNC(Nc2nc(Nc3ccccc3)nc(N3CCN(C)CC3)n2)C1C.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HTTFCUJJTJBDGA-ZUQSVMQASA-N. The full InChI is InChI=1S/C25H34F3N9/c1-17(9-7-8-12-25(26,27)28)20-18(2)21(35-34-20)30-23-31-22(29-19-10-5-4-6-11-19)32-24(33-23)37-15-13-36(3)14-16-37/h4-12,17-18,20-21,34-35H,13-16H2,1-3H3,(H2,29,30,31,32,33)/b9-7-,12-8+.
What are the key properties of 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine?
6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 517.60 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 147845192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).