[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

C27H22ClN5O2 — CID 87649884

IUPAC[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nnc(Cl)c4ccccc34)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C27H22ClN5O2/c1-35-24-12-10-20(18-19(24)9-11-21-6-4-5-13-29-21)27(34)33-16-14-32(15-17-33)26-23-8-3-2-7-22(23)25(28)30-31-26/h2-8,10,12-13,18H,14-17H2,1H3
InChIKeyHRGDBBJFHCSWDI-UHFFFAOYSA-N
MW483.96 g/mol
LogP4.05
Rot. Bonds3

About [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 87649884) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID87649884
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nnc(Cl)c4ccccc34)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C27H22ClN5O2/c1-35-24-12-10-20(18-19(24)9-11-21-6-4-5-13-29-21)27(34)33-16-14-32(15-17-33)26-23-8-3-2-7-22(23)25(28)30-31-26/h2-8,10,12-13,18H,14-17H2,1H3
InChIKeyHRGDBBJFHCSWDI-UHFFFAOYSA-N
XLogP4.05
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.05
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-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
CID 44512579
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002
1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
CID 69001499
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 58024923
[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69038567

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 87649884) is [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is COc1ccc(C(=O)N2CCN(c3nnc(Cl)c4ccccc34)CC2)cc1C#Cc1ccccn1.
What is the InChIKey of [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is HRGDBBJFHCSWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-35-24-12-10-20(18-19(24)9-11-21-6-4-5-13-29-21)27(34)33-16-14-32(15-17-33)26-23-8-3-2-7-22(23)25(28)30-31-26/h2-8,10,12-13,18H,14-17H2,1H3.
What are the key properties of [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 483.96 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 87649884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).