4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C28H28N8 — CID 122584005

IUPAC4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)c3nccn23)CC1
InChIInChI=1S/C28H28N8/c1-33(2)23-9-13-35(14-10-23)28-32-25(20-6-4-19(17-29)5-7-20)24(27-30-11-15-36(27)28)22-16-21-8-12-34(3)26(21)31-18-22/h4-8,11-12,15-16,18,23H,9-10,13-14H2,1-3H3
InChIKeyQRTLVWUYXJBDAG-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.35
Rot. Bonds4

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584005) has the molecular formula C28H28N8 and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122584005
Molecular FormulaC28H28N8
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)c3nccn23)CC1
InChIInChI=1S/C28H28N8/c1-33(2)23-9-13-35(14-10-23)28-32-25(20-6-4-19(17-29)5-7-20)24(27-30-11-15-36(27)28)22-16-21-8-12-34(3)26(21)31-18-22/h4-8,11-12,15-16,18,23H,9-10,13-14H2,1-3H3
InChIKeyQRTLVWUYXJBDAG-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-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584005) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3cnc4c(ccn4C)c3)c3nccn23)CC1.
What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is QRTLVWUYXJBDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8/c1-33(2)23-9-13-35(14-10-23)28-32-25(20-6-4-19(17-29)5-7-20)24(27-30-11-15-36(27)28)22-16-21-8-12-34(3)26(21)31-18-22/h4-8,11-12,15-16,18,23H,9-10,13-14H2,1-3H3.
What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-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-[5-[4-(dimethylamino)piperidin-1-yl]-8-(1-methylpyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).