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

C28H28N8 — CID 118647527

IUPAC4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)n3cncc23)CC1
InChIInChI=1S/C28H28N8/c1-33(2)23-9-12-35(13-10-23)28-24-17-30-18-36(24)26(22-14-21-8-11-34(3)27(21)31-16-22)25(32-28)20-6-4-19(15-29)5-7-20/h4-8,11,14,16-18,23H,9-10,12-13H2,1-3H3
InChIKeyMKKHAWNKEKHLPX-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.35
Rot. Bonds4

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

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 118647527) has the molecular formula C28H28N8 and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID118647527
Molecular FormulaC28H28N8
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)n3cncc23)CC1
InChIInChI=1S/C28H28N8/c1-33(2)23-9-12-35(13-10-23)28-24-17-30-18-36(24)26(22-14-21-8-11-34(3)27(21)31-16-22)25(32-28)20-6-4-19(15-29)5-7-20/h4-8,11,14,16-18,23H,9-10,12-13H2,1-3H3
InChIKeyMKKHAWNKEKHLPX-UHFFFAOYSA-N
XLogP4.35
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (CID 118647527) is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)n3cncc23)CC1.
What is the InChIKey of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is MKKHAWNKEKHLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8/c1-33(2)23-9-12-35(13-10-23)28-24-17-30-18-36(24)26(22-14-21-8-11-34(3)27(21)31-16-22)25(32-28)20-6-4-19(15-29)5-7-20/h4-8,11,14,16-18,23H,9-10,12-13H2,1-3H3.
What are the key properties of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 476.59 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118647527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).