4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile

C24H28N6 — CID 155563295

IUPAC4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIInChI=1S/C24H28N6/c25-16-19-4-6-20(7-5-19)17-30-15-10-22-23(26-18-27-24(22)30)29-13-8-21(9-14-29)28-11-2-1-3-12-28/h4-7,10,15,18,21H,1-3,8-9,11-14,17H2
InChIKeyGTUVRNDSGVASIF-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.81
Rot. Bonds4

About 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile

4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile (PubChem CID 155563295) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile
PubChem CID155563295
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIInChI=1S/C24H28N6/c25-16-19-4-6-20(7-5-19)17-30-15-10-22-23(26-18-27-24(22)30)29-13-8-21(9-14-29)28-11-2-1-3-12-28/h4-7,10,15,18,21H,1-3,8-9,11-14,17H2
InChIKeyGTUVRNDSGVASIF-UHFFFAOYSA-N
XLogP3.81
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile (CID 155563295) is 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile is N#Cc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile?
The InChIKey is GTUVRNDSGVASIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c25-16-19-4-6-20(7-5-19)17-30-15-10-22-23(26-18-27-24(22)30)29-13-8-21(9-14-29)28-11-2-1-3-12-28/h4-7,10,15,18,21H,1-3,8-9,11-14,17H2.
What are the key properties of 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile?
4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile has a molecular weight of 400.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 155563295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).