4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde

C24H23F2N5O3 — CID 174597896

IUPAC4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1C=O
InChIInChI=1S/C24H23F2N5O3/c1-30-10-11-31(14-20(30)15-32)22(33)17-2-6-19(7-3-17)29-24-27-12-18(13-28-24)16-4-8-21(9-5-16)34-23(25)26/h2-9,12-13,15,20,23H,10-11,14H2,1H3,(H,27,28,29)
InChIKeyGESKWPFFGAJXRE-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.44
Rot. Bonds7

About 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde

4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde (PubChem CID 174597896) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde
PubChem CID174597896
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1C=O
InChIInChI=1S/C24H23F2N5O3/c1-30-10-11-31(14-20(30)15-32)22(33)17-2-6-19(7-3-17)29-24-27-12-18(13-28-24)16-4-8-21(9-5-16)34-23(25)26/h2-9,12-13,15,20,23H,10-11,14H2,1H3,(H,27,28,29)
InChIKeyGESKWPFFGAJXRE-UHFFFAOYSA-N
XLogP3.44
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
CID 25196834
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 70915125
(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 25196374
1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one
CID 174613402
3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide
CID 25195839
4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one
CID 25195614
N-[5-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-methyl-4,7-diazaspiro[2.5]octane-7-carboxamide
CID 25196949
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclopentyl]butan-2-one
CID 58542222
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542206
(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542310
[4-(difluoromethoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251080
CID 58171903
CID 58171903

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde?
The IUPAC name of 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde (CID 174597896) is 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde.
What is the SMILES notation for 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde?
The canonical SMILES for 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde is CN1CCN(C(=O)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1C=O.
What is the InChIKey of 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde?
The InChIKey is GESKWPFFGAJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-30-10-11-31(14-20(30)15-32)22(33)17-2-6-19(7-3-17)29-24-27-12-18(13-28-24)16-4-8-21(9-5-16)34-23(25)26/h2-9,12-13,15,20,23H,10-11,14H2,1H3,(H,27,28,29).
What are the key properties of 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde?
4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde has a molecular weight of 467.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174597896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).