4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

C29H30N8O — CID 118645839

IUPAC4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)cc(CO)n4C)n3ccnc23)CC1
InChIInChI=1S/C29H30N8O/c1-34(2)23-8-11-36(12-9-23)29-28-31-10-13-37(28)26(25(33-29)20-6-4-19(16-30)5-7-20)22-14-21-15-24(18-38)35(3)27(21)32-17-22/h4-7,10,13-15,17,23,38H,8-9,11-12,18H2,1-3H3
InChIKeyRHDGRDJJOOTGHE-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.84
Rot. Bonds5

About 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 118645839) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
PubChem CID118645839
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)cc(CO)n4C)n3ccnc23)CC1
InChIInChI=1S/C29H30N8O/c1-34(2)23-8-11-36(12-9-23)29-28-31-10-13-37(28)26(25(33-29)20-6-4-19(16-30)5-7-20)22-14-21-15-24(18-38)35(3)27(21)32-17-22/h4-7,10,13-15,17,23,38H,8-9,11-12,18H2,1-3H3
InChIKeyRHDGRDJJOOTGHE-UHFFFAOYSA-N
XLogP3.84
TPSA98.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]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-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 118645839) is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)cc(CO)n4C)n3ccnc23)CC1.
What is the InChIKey of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The InChIKey is RHDGRDJJOOTGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-34(2)23-8-11-36(12-9-23)29-28-31-10-13-37(28)26(25(33-29)20-6-4-19(16-30)5-7-20)22-14-21-15-24(18-38)35(3)27(21)32-17-22/h4-7,10,13-15,17,23,38H,8-9,11-12,18H2,1-3H3.
What are the key properties of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile has a molecular weight of 506.61 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-(hydroxymethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118645839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).