1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C23H29N5O2 — CID 59540906

IUPAC1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(N4CCN(CCO)CC4)cc3)nc12
InChIInChI=1S/C23H29N5O2/c1-23(2,3)21(30)18-14-24-22-20(18)26-19(15-25-22)16-4-6-17(7-5-16)28-10-8-27(9-11-28)12-13-29/h4-7,14-15,29H,8-13H2,1-3H3,(H,24,25)
InChIKeyVAYILLJCHJJTSG-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540906) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540906
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(N4CCN(CCO)CC4)cc3)nc12
InChIInChI=1S/C23H29N5O2/c1-23(2,3)21(30)18-14-24-22-20(18)26-19(15-25-22)16-4-6-17(7-5-16)28-10-8-27(9-11-28)12-13-29/h4-7,14-15,29H,8-13H2,1-3H3,(H,24,25)
InChIKeyVAYILLJCHJJTSG-UHFFFAOYSA-N
XLogP2.97
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158542724
4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid
CID 59541073
2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59540774
1-[2-(3-hydroxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540675
2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158117176
1-[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540663
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540826
1-[2-[3-(3-methoxypyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59541040
2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 143853823
1-[2-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540650
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 59541044
2,2-dimethyl-1-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)propan-1-one
CID 143854115

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540906) is 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(N4CCN(CCO)CC4)cc3)nc12.
What is the InChIKey of 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VAYILLJCHJJTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-23(2,3)21(30)18-14-24-22-20(18)26-19(15-25-22)16-4-6-17(7-5-16)28-10-8-27(9-11-28)12-13-29/h4-7,14-15,29H,8-13H2,1-3H3,(H,24,25).
What are the key properties of 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 407.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).