N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide

C24H27N5O2 — CID 44568223

IUPACN-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIInChI=1S/C24H27N5O2/c1-17(30)27-20-7-9-22(10-8-20)31-16-21-13-19-15-26-23(14-25)28-24(19)29(21)12-11-18-5-3-2-4-6-18/h7-10,13,15,18H,2-6,11-12,16H2,1H3,(H,27,30)
InChIKeyGEIVDSPUYNJTLV-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.81
Rot. Bonds7

About N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide

N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide (PubChem CID 44568223) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide
PubChem CID44568223
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIInChI=1S/C24H27N5O2/c1-17(30)27-20-7-9-22(10-8-20)31-16-21-13-19-15-26-23(14-25)28-24(19)29(21)12-11-18-5-3-2-4-6-18/h7-10,13,15,18H,2-6,11-12,16H2,1H3,(H,27,30)
InChIKeyGEIVDSPUYNJTLV-UHFFFAOYSA-N
XLogP4.81
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide?
The IUPAC name of N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide (CID 44568223) is N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1.
What is the InChIKey of N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide?
The InChIKey is GEIVDSPUYNJTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17(30)27-20-7-9-22(10-8-20)31-16-21-13-19-15-26-23(14-25)28-24(19)29(21)12-11-18-5-3-2-4-6-18/h7-10,13,15,18H,2-6,11-12,16H2,1H3,(H,27,30).
What are the key properties of N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide?
N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]acetamide is sourced from PubChem (CID 44568223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).