cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

C26H32N8O2 — CID 53379568

IUPACcyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCC3CCCC3)CC2)C1
InChIInChI=1S/C26H32N8O2/c27-9-8-26(34-14-20(13-31-34)23-22-5-10-28-24(22)30-18-29-23)16-33(17-26)21-6-11-32(12-7-21)25(35)36-15-19-3-1-2-4-19/h5,10,13-14,18-19,21H,1-4,6-8,11-12,15-17H2,(H,28,29,30)
InChIKeyYVEHYEHIMAWATH-UHFFFAOYSA-N
MW488.60 g/mol
LogP3.54
Rot. Bonds6

About cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 53379568) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID53379568
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Namecyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCC3CCCC3)CC2)C1
InChIInChI=1S/C26H32N8O2/c27-9-8-26(34-14-20(13-31-34)23-22-5-10-28-24(22)30-18-29-23)16-33(17-26)21-6-11-32(12-7-21)25(35)36-15-19-3-1-2-4-19/h5,10,13-14,18-19,21H,1-4,6-8,11-12,15-17H2,(H,28,29,30)
InChIKeyYVEHYEHIMAWATH-UHFFFAOYSA-N
XLogP3.54
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 53379568) is cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCC3CCCC3)CC2)C1.
What is the InChIKey of cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is YVEHYEHIMAWATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c27-9-8-26(34-14-20(13-31-34)23-22-5-10-28-24(22)30-18-29-23)16-33(17-26)21-6-11-32(12-7-21)25(35)36-15-19-3-1-2-4-19/h5,10,13-14,18-19,21H,1-4,6-8,11-12,15-17H2,(H,28,29,30).
What are the key properties of cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 488.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53379568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).