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

C29H30N8O — CID 118645847

IUPAC4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)[C@H]1CCN(Cc2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)n3ccnc23)C1
InChIInChI=1S/C29H30N8O/c1-34(2)23-11-14-35(18-23)19-24-29-31-12-15-37(29)28(27(33-24)21-7-5-20(16-30)6-8-21)22-9-10-25(32-17-22)36-13-3-4-26(36)38/h5-10,12,15,17,23H,3-4,11,13-14,18-19H2,1-2H3/t23-/m0/s1
InChIKeyCDWWLUJBLJSAEN-QHCPKHFHSA-N
MW506.61 g/mol
LogP3.59
Rot. Bonds6

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

4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 118645847) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
PubChem CID118645847
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)[C@H]1CCN(Cc2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)n3ccnc23)C1
InChIInChI=1S/C29H30N8O/c1-34(2)23-11-14-35(18-23)19-24-29-31-12-15-37(29)28(27(33-24)21-7-5-20(16-30)6-8-21)22-9-10-25(32-17-22)36-13-3-4-26(36)38/h5-10,12,15,17,23H,3-4,11,13-14,18-19H2,1-2H3/t23-/m0/s1
InChIKeyCDWWLUJBLJSAEN-QHCPKHFHSA-N
XLogP3.59
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 118645847) is 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is CN(C)[C@H]1CCN(Cc2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)n3ccnc23)C1.
What is the InChIKey of 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The InChIKey is CDWWLUJBLJSAEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30N8O/c1-34(2)23-11-14-35(18-23)19-24-29-31-12-15-37(29)28(27(33-24)21-7-5-20(16-30)6-8-21)22-9-10-25(32-17-22)36-13-3-4-26(36)38/h5-10,12,15,17,23H,3-4,11,13-14,18-19H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-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 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118645847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).