6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid

C30H33F2N7O4 — CID 171382621

IUPAC6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid
SMILESC=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H29F2N7.C4H4O4/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;5-3(6)1-2-4(7)8/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPNBVWZSEJPKMCA-BTJKTKAUSA-N
MW593.64 g/mol
LogP3.97
Rot. Bonds12

About 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid

6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid (PubChem CID 171382621) has the molecular formula C30H33F2N7O4 and a molecular weight of 593.64 g/mol. Its IUPAC name is 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid
PubChem CID171382621
Molecular FormulaC30H33F2N7O4
Molecular Weight593.64 g/mol
Exact Mass593.26
IUPAC Name6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid
SMILESC=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H29F2N7.C4H4O4/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;5-3(6)1-2-4(7)8/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPNBVWZSEJPKMCA-BTJKTKAUSA-N
XLogP3.97
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid?
The IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid (CID 171382621) is 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid is C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid?
The InChIKey is PNBVWZSEJPKMCA-BTJKTKAUSA-N. The full InChI is InChI=1S/C26H29F2N7.C4H4O4/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;5-3(6)1-2-4(7)8/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid?
6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid has a molecular weight of 593.64 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 171382621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).