[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone

C28H32N6O2 — CID 11712792

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)nc12
InChIInChI=1S/C28H32N6O2/c1-32(2)11-12-33-13-15-34(16-14-33)28(35)21-8-6-7-20(17-21)24-19-30-27-26(31-24)23(18-29-27)22-9-4-5-10-25(22)36-3/h4-10,17-19H,11-16H2,1-3H3,(H,29,30)
InChIKeyFVRHKMGWXHCVPW-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.62
Rot. Bonds7

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone (PubChem CID 11712792) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone
PubChem CID11712792
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)nc12
InChIInChI=1S/C28H32N6O2/c1-32(2)11-12-33-13-15-34(16-14-33)28(35)21-8-6-7-20(17-21)24-19-30-27-26(31-24)23(18-29-27)22-9-4-5-10-25(22)36-3/h4-10,17-19H,11-16H2,1-3H3,(H,29,30)
InChIKeyFVRHKMGWXHCVPW-UHFFFAOYSA-N
XLogP3.62
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone (CID 11712792) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)nc12.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone?
The InChIKey is FVRHKMGWXHCVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-32(2)11-12-33-13-15-34(16-14-33)28(35)21-8-6-7-20(17-21)24-19-30-27-26(31-24)23(18-29-27)22-9-4-5-10-25(22)36-3/h4-10,17-19H,11-16H2,1-3H3,(H,29,30).
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone has a molecular weight of 484.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[7-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanone is sourced from PubChem (CID 11712792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).