1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

C27H32N8O — CID 53374463

IUPAC1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1
InChIInChI=1S/C27H32N8O/c1-17-6-7-21-22(14-17)30-27(18(2)28-21)23-15-25-31-24(34-10-4-5-11-34)16-26(35(25)32-23)29-20-8-12-33(13-9-20)19(3)36/h6-7,14-16,20,29H,4-5,8-13H2,1-3H3
InChIKeyZJCDWLAKTMKECY-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.98
Rot. Bonds4

About 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (PubChem CID 53374463) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
PubChem CID53374463
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1
InChIInChI=1S/C27H32N8O/c1-17-6-7-21-22(14-17)30-27(18(2)28-21)23-15-25-31-24(34-10-4-5-11-34)16-26(35(25)32-23)29-20-8-12-33(13-9-20)19(3)36/h6-7,14-16,20,29H,4-5,8-13H2,1-3H3
InChIKeyZJCDWLAKTMKECY-UHFFFAOYSA-N
XLogP3.98
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (CID 53374463) is 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1.
What is the InChIKey of 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is ZJCDWLAKTMKECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-17-6-7-21-22(14-17)30-27(18(2)28-21)23-15-25-31-24(34-10-4-5-11-34)16-26(35(25)32-23)29-20-8-12-33(13-9-20)19(3)36/h6-7,14-16,20,29H,4-5,8-13H2,1-3H3.
What are the key properties of 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 484.61 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 53374463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).