2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine

C29H36F2N8 — CID 142991103

IUPAC2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine
SMILESC=CCN1CCN(c2nc(-c3ccc(C)c(C)c3)nc(N3CCN(c4ncccc4C(C)(F)F)CC3)n2)CC1
InChIInChI=1S/C29H36F2N8/c1-5-11-36-12-14-38(15-13-36)27-33-25(23-9-8-21(2)22(3)20-23)34-28(35-27)39-18-16-37(17-19-39)26-24(29(4,30)31)7-6-10-32-26/h5-10,20H,1,11-19H2,2-4H3
InChIKeyHIBKVDWLKMMJIP-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine

2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine (PubChem CID 142991103) has the molecular formula C29H36F2N8 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine
PubChem CID142991103
Molecular FormulaC29H36F2N8
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine
SMILESC=CCN1CCN(c2nc(-c3ccc(C)c(C)c3)nc(N3CCN(c4ncccc4C(C)(F)F)CC3)n2)CC1
InChIInChI=1S/C29H36F2N8/c1-5-11-36-12-14-38(15-13-36)27-33-25(23-9-8-21(2)22(3)20-23)34-28(35-27)39-18-16-37(17-19-39)26-24(29(4,30)31)7-6-10-32-26/h5-10,20H,1,11-19H2,2-4H3
InChIKeyHIBKVDWLKMMJIP-UHFFFAOYSA-N
XLogP4.30
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
CID 142991076
4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
CID 90905937
N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline
CID 142990961
2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
CID 89380344
2-chloro-4-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
CID 89165589
N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 90107308
4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 68824315
N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
CID 11562398
1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4-(3-methyl-2-pyridinyl)piperazine
CID 56714731
4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-4,6-diamine
CID 160831465
12-(4-prop-2-enylpiperazin-1-yl)-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 10569395
(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129043284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine?
The IUPAC name of 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine (CID 142991103) is 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine is C=CCN1CCN(c2nc(-c3ccc(C)c(C)c3)nc(N3CCN(c4ncccc4C(C)(F)F)CC3)n2)CC1.
What is the InChIKey of 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine?
The InChIKey is HIBKVDWLKMMJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8/c1-5-11-36-12-14-38(15-13-36)27-33-25(23-9-8-21(2)22(3)20-23)34-28(35-27)39-18-16-37(17-19-39)26-24(29(4,30)31)7-6-10-32-26/h5-10,20H,1,11-19H2,2-4H3.
What are the key properties of 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine?
2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine has a molecular weight of 534.66 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-(3,4-dimethylphenyl)-6-(4-prop-2-enylpiperazin-1-yl)-1,3,5-triazine is sourced from PubChem (CID 142991103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).