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

C28H29N9 — CID 118645801

IUPAC4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)c(N)nn4C)n3ccnc23)CC1
InChIInChI=1S/C28H29N9/c1-34(2)21-10-13-36(14-11-21)28-27-31-12-15-37(27)25(24(32-28)19-6-4-18(17-29)5-7-19)20-8-9-23-22(16-20)26(30)33-35(23)3/h4-9,12,15-16,21H,10-11,13-14H2,1-3H3,(H2,30,33)
InChIKeyVNJLFVHDYGLTQT-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.93
Rot. Bonds4

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

4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 118645801) has the molecular formula C28H29N9 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
PubChem CID118645801
Molecular FormulaC28H29N9
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)c(N)nn4C)n3ccnc23)CC1
InChIInChI=1S/C28H29N9/c1-34(2)21-10-13-36(14-11-21)28-27-31-12-15-37(27)25(24(32-28)19-6-4-18(17-29)5-7-19)20-8-9-23-22(16-20)26(30)33-35(23)3/h4-9,12,15-16,21H,10-11,13-14H2,1-3H3,(H2,30,33)
InChIKeyVNJLFVHDYGLTQT-UHFFFAOYSA-N
XLogP3.93
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 118645801) is 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)c(N)nn4C)n3ccnc23)CC1.
What is the InChIKey of 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The InChIKey is VNJLFVHDYGLTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9/c1-34(2)21-10-13-36(14-11-21)28-27-31-12-15-37(27)25(24(32-28)19-6-4-18(17-29)5-7-19)20-8-9-23-22(16-20)26(30)33-35(23)3/h4-9,12,15-16,21H,10-11,13-14H2,1-3H3,(H2,30,33).
What are the key properties of 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile has a molecular weight of 491.60 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-1-methylindazol-5-yl)-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118645801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).