1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C24H26F2N6O — CID 70831607

IUPAC1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESC/C=C\n1c(C)nc(-c2ccc(F)cc2F)c1-c1ccnc(NC2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C24H26F2N6O/c1-4-11-32-15(2)28-22(19-6-5-17(25)14-20(19)26)23(32)21-7-10-27-24(30-21)29-18-8-12-31(13-9-18)16(3)33/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,27,29,30)/b11-4-
InChIKeyMJGCUTGYDNFPNY-WCIBSUBMSA-N
MW452.51 g/mol
LogP4.51
Rot. Bonds5

About 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 70831607) has the molecular formula C24H26F2N6O and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID70831607
Molecular FormulaC24H26F2N6O
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESC/C=C\n1c(C)nc(-c2ccc(F)cc2F)c1-c1ccnc(NC2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C24H26F2N6O/c1-4-11-32-15(2)28-22(19-6-5-17(25)14-20(19)26)23(32)21-7-10-27-24(30-21)29-18-8-12-31(13-9-18)16(3)33/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,27,29,30)/b11-4-
InChIKeyMJGCUTGYDNFPNY-WCIBSUBMSA-N
XLogP4.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 70831607) is 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is C/C=C\n1c(C)nc(-c2ccc(F)cc2F)c1-c1ccnc(NC2CCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is MJGCUTGYDNFPNY-WCIBSUBMSA-N. The full InChI is InChI=1S/C24H26F2N6O/c1-4-11-32-15(2)28-22(19-6-5-17(25)14-20(19)26)23(32)21-7-10-27-24(30-21)29-18-8-12-31(13-9-18)16(3)33/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,27,29,30)/b11-4-.
What are the key properties of 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 452.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 70831607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).