[4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone

C27H25ClN6O2 — CID 143313764

IUPAC[4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOc1ccc(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1
InChIInChI=1S/C27H25ClN6O2/c1-18-4-3-10-30-24(18)27(35)34-14-12-33(13-15-34)23-17-31-25(19-5-7-20(36-2)8-6-19)26(32-23)21-9-11-29-16-22(21)28/h3-11,16-17H,12-15H2,1-2H3
InChIKeySXLGQZQBYOVFOU-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.53
Rot. Bonds5

About [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone

[4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 143313764) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID143313764
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Name[4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOc1ccc(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1
InChIInChI=1S/C27H25ClN6O2/c1-18-4-3-10-30-24(18)27(35)34-14-12-33(13-15-34)23-17-31-25(19-5-7-20(36-2)8-6-19)26(32-23)21-9-11-29-16-22(21)28/h3-11,16-17H,12-15H2,1-2H3
InChIKeySXLGQZQBYOVFOU-UHFFFAOYSA-N
XLogP4.53
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 143313764) is [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is COc1ccc(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is SXLGQZQBYOVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-18-4-3-10-30-24(18)27(35)34-14-12-33(13-15-34)23-17-31-25(19-5-7-20(36-2)8-6-19)26(32-23)21-9-11-29-16-22(21)28/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 500.99 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 143313764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).