[3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C25H22F2N4O3 — CID 44513570

IUPAC[3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1C#Cc1cccc(OC(F)F)c1
InChIInChI=1S/C25H22F2N4O3/c1-33-22-9-8-20(17-19(22)7-6-18-4-2-5-21(16-18)34-24(26)27)23(32)30-12-14-31(15-13-30)25-28-10-3-11-29-25/h2-5,8-11,16-17,24H,12-15H2,1H3
InChIKeyPWVHKJGIFXYOIR-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.45
Rot. Bonds5

About [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 44513570) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID44513570
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name[3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1C#Cc1cccc(OC(F)F)c1
InChIInChI=1S/C25H22F2N4O3/c1-33-22-9-8-20(17-19(22)7-6-18-4-2-5-21(16-18)34-24(26)27)23(32)30-12-14-31(15-13-30)25-28-10-3-11-29-25/h2-5,8-11,16-17,24H,12-15H2,1H3
InChIKeyPWVHKJGIFXYOIR-UHFFFAOYSA-N
XLogP3.45
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537246
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457
[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69038567
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945593
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 44513570) is [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1C#Cc1cccc(OC(F)F)c1.
What is the InChIKey of [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PWVHKJGIFXYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-33-22-9-8-20(17-19(22)7-6-18-4-2-5-21(16-18)34-24(26)27)23(32)30-12-14-31(15-13-30)25-28-10-3-11-29-25/h2-5,8-11,16-17,24H,12-15H2,1H3.
What are the key properties of [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 464.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44513570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).