3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile

C25H22N6 — CID 68982537

IUPAC3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(CCNCC2)CN3c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C25H22N6/c26-14-17-2-1-3-18(12-17)19-4-5-22-21(13-19)25(7-10-27-11-8-25)15-31(22)24-20-6-9-28-23(20)29-16-30-24/h1-6,9,12-13,16,27H,7-8,10-11,15H2,(H,28,29,30)
InChIKeyGVKBTLPAQZYGCW-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.27
Rot. Bonds2

About 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile

3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile (PubChem CID 68982537) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile
PubChem CID68982537
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(CCNCC2)CN3c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C25H22N6/c26-14-17-2-1-3-18(12-17)19-4-5-22-21(13-19)25(7-10-27-11-8-25)15-31(22)24-20-6-9-28-23(20)29-16-30-24/h1-6,9,12-13,16,27H,7-8,10-11,15H2,(H,28,29,30)
InChIKeyGVKBTLPAQZYGCW-UHFFFAOYSA-N
XLogP4.27
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile?
The IUPAC name of 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile (CID 68982537) is 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile.
What is the SMILES notation for 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile?
The canonical SMILES for 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C2(CCNCC2)CN3c2ncnc3[nH]ccc23)c1.
What is the InChIKey of 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile?
The InChIKey is GVKBTLPAQZYGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6/c26-14-17-2-1-3-18(12-17)19-4-5-22-21(13-19)25(7-10-27-11-8-25)15-31(22)24-20-6-9-28-23(20)29-16-30-24/h1-6,9,12-13,16,27H,7-8,10-11,15H2,(H,28,29,30).
What are the key properties of 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile?
3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile is sourced from PubChem (CID 68982537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).