2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C33H40F2N8O — CID 123694488

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCCN(C)CCC(C)Cc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C33H40F2N8O/c1-4-14-40(3)15-13-24(2)20-29-21-30(37-23-36-29)41-16-18-42(19-17-41)31(44)22-43-33(26-7-11-28(35)12-8-26)38-32(39-43)25-5-9-27(34)10-6-25/h5-12,21,23-24H,4,13-20,22H2,1-3H3
InChIKeyDJDNVLCWNLJWJQ-UHFFFAOYSA-N
MW602.73 g/mol
LogP4.94
Rot. Bonds12

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 123694488) has the molecular formula C33H40F2N8O and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID123694488
Molecular FormulaC33H40F2N8O
Molecular Weight602.73 g/mol
Exact Mass602.33
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCCN(C)CCC(C)Cc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C33H40F2N8O/c1-4-14-40(3)15-13-24(2)20-29-21-30(37-23-36-29)41-16-18-42(19-17-41)31(44)22-43-33(26-7-11-28(35)12-8-26)38-32(39-43)25-5-9-27(34)10-6-25/h5-12,21,23-24H,4,13-20,22H2,1-3H3
InChIKeyDJDNVLCWNLJWJQ-UHFFFAOYSA-N
XLogP4.94
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
2-[4-(4-Fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71585302
2-[4-(4-Fluorophenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585613
2-[4-(4-Fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585719
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71586584
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 71586585
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 71586684
1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 71621675
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide
CID 72700268
2-[2-Cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 73346313
1-[4-[5-[4-Amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166625840

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 123694488) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCCN(C)CCC(C)Cc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DJDNVLCWNLJWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N8O/c1-4-14-40(3)15-13-24(2)20-29-21-30(37-23-36-29)41-16-18-42(19-17-41)31(44)22-43-33(26-7-11-28(35)12-8-26)38-32(39-43)25-5-9-27(34)10-6-25/h5-12,21,23-24H,4,13-20,22H2,1-3H3.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 602.73 g/mol, XLogP of 4.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[2-methyl-4-[methyl(propyl)amino]butyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123694488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).