N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide

C20H20N6O — CID 72706155

IUPACN-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1
InChIInChI=1S/C20H20N6O/c1-13(27)25-16-5-7-26(8-6-16)20-18-17(11-22-19(18)23-12-24-20)15-4-2-3-14(9-15)10-21/h2-4,9,11-12,16H,5-8H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyAORYJHIFGADLFZ-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.60
Rot. Bonds3

About N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide

N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 72706155) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
PubChem CID72706155
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC NameN-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1
InChIInChI=1S/C20H20N6O/c1-13(27)25-16-5-7-26(8-6-16)20-18-17(11-22-19(18)23-12-24-20)15-4-2-3-14(9-15)10-21/h2-4,9,11-12,16H,5-8H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyAORYJHIFGADLFZ-UHFFFAOYSA-N
XLogP2.60
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 72706155) is N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1.
What is the InChIKey of N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The InChIKey is AORYJHIFGADLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-13(27)25-16-5-7-26(8-6-16)20-18-17(11-22-19(18)23-12-24-20)15-4-2-3-14(9-15)10-21/h2-4,9,11-12,16H,5-8H2,1H3,(H,25,27)(H,22,23,24).
What are the key properties of N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 360.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 72706155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).