4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

C29H30N8O — CID 118645819

IUPAC4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)n3ccnc23)C1
InChIInChI=1S/C29H30N8O/c1-34(2)23-5-3-14-35(19-23)29-28-31-13-16-37(28)27(26(33-29)21-9-7-20(17-30)8-10-21)22-11-12-24(32-18-22)36-15-4-6-25(36)38/h7-13,16,18,23H,3-6,14-15,19H2,1-2H3
InChIKeyITCFOWWFIISOPT-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.99
Rot. Bonds5

About 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 118645819) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
PubChem CID118645819
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)n3ccnc23)C1
InChIInChI=1S/C29H30N8O/c1-34(2)23-5-3-14-35(19-23)29-28-31-13-16-37(28)27(26(33-29)21-9-7-20(17-30)8-10-21)22-11-12-24(32-18-22)36-15-4-6-25(36)38/h7-13,16,18,23H,3-6,14-15,19H2,1-2H3
InChIKeyITCFOWWFIISOPT-UHFFFAOYSA-N
XLogP3.99
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 118645819) is 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is CN(C)C1CCCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)n3ccnc23)C1.
What is the InChIKey of 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The InChIKey is ITCFOWWFIISOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-34(2)23-5-3-14-35(19-23)29-28-31-13-16-37(28)27(26(33-29)21-9-7-20(17-30)8-10-21)22-11-12-24(32-18-22)36-15-4-6-25(36)38/h7-13,16,18,23H,3-6,14-15,19H2,1-2H3.
What are the key properties of 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile has a molecular weight of 506.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-(dimethylamino)piperidin-1-yl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118645819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).