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

C25H29N5O2 — CID 44568306

IUPACN-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIInChI=1S/C25H29N5O2/c1-2-24(31)28-20-8-10-22(11-9-20)32-17-21-14-19-16-27-23(15-26)29-25(19)30(21)13-12-18-6-4-3-5-7-18/h8-11,14,16,18H,2-7,12-13,17H2,1H3,(H,28,31)
InChIKeyXJSLJCYHZHBCHU-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.20
Rot. Bonds8

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

N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide (PubChem CID 44568306) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide
PubChem CID44568306
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC NameN-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIInChI=1S/C25H29N5O2/c1-2-24(31)28-20-8-10-22(11-9-20)32-17-21-14-19-16-27-23(15-26)29-25(19)30(21)13-12-18-6-4-3-5-7-18/h8-11,14,16,18H,2-7,12-13,17H2,1H3,(H,28,31)
InChIKeyXJSLJCYHZHBCHU-UHFFFAOYSA-N
XLogP5.20
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.20
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]propanamide?
The IUPAC name of N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide (CID 44568306) is N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide is CCC(=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]propanamide?
The InChIKey is XJSLJCYHZHBCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-2-24(31)28-20-8-10-22(11-9-20)32-17-21-14-19-16-27-23(15-26)29-25(19)30(21)13-12-18-6-4-3-5-7-18/h8-11,14,16,18H,2-7,12-13,17H2,1H3,(H,28,31).
What are the key properties of N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide?
N-[4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]phenyl]propanamide has a molecular weight of 431.54 g/mol, XLogP of 5.20, 8 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]propanamide is sourced from PubChem (CID 44568306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).