2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C25H27ClN8O — CID 171480428

IUPAC2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2nccnc2c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1CCl
InChIInChI=1S/C25H27ClN8O/c1-16-13-34(17(2)18-4-5-20-21(10-18)29-8-7-28-20)19(12-26)14-33(16)22-11-24(35)31(3)23-15-32(9-6-27)30-25(22)23/h4-5,7-8,10-11,15-17,19H,9,12-14H2,1-3H3/t16-,17?,19+/m0/s1
InChIKeyJUWLXPKJUKHJPS-LVLJQFTKSA-N
MW491.00 g/mol
LogP3.08
Rot. Bonds5

About 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480428) has the molecular formula C25H27ClN8O and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480428
Molecular FormulaC25H27ClN8O
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC Name2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2nccnc2c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1CCl
InChIInChI=1S/C25H27ClN8O/c1-16-13-34(17(2)18-4-5-20-21(10-18)29-8-7-28-20)19(12-26)14-33(16)22-11-24(35)31(3)23-15-32(9-6-27)30-25(22)23/h4-5,7-8,10-11,15-17,19H,9,12-14H2,1-3H3/t16-,17?,19+/m0/s1
InChIKeyJUWLXPKJUKHJPS-LVLJQFTKSA-N
XLogP3.08
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480428) is 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc2nccnc2c1)N1C[C@H](C)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1CCl.
What is the InChIKey of 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is JUWLXPKJUKHJPS-LVLJQFTKSA-N. The full InChI is InChI=1S/C25H27ClN8O/c1-16-13-34(17(2)18-4-5-20-21(10-18)29-8-7-28-20)19(12-26)14-33(16)22-11-24(35)31(3)23-15-32(9-6-27)30-25(22)23/h4-5,7-8,10-11,15-17,19H,9,12-14H2,1-3H3/t16-,17?,19+/m0/s1.
What are the key properties of 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 491.00 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5S)-5-(chloromethyl)-2-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).