4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C28H25N7O3 — CID 164618090

IUPAC4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2CC(=O)N1CCOCC1
InChIInChI=1S/C28H25N7O3/c1-18-13-21(16-30)14-19(2)25(18)38-27-23-7-8-35(17-24(36)34-9-11-37-12-10-34)26(23)32-28(33-27)31-22-5-3-20(15-29)4-6-22/h3-8,13-14H,9-12,17H2,1-2H3,(H,31,32,33)
InChIKeyIDNPBYCFAWFZOQ-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.19
Rot. Bonds6

About 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 164618090) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID164618090
Molecular FormulaC28H25N7O3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Name4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2CC(=O)N1CCOCC1
InChIInChI=1S/C28H25N7O3/c1-18-13-21(16-30)14-19(2)25(18)38-27-23-7-8-35(17-24(36)34-9-11-37-12-10-34)26(23)32-28(33-27)31-22-5-3-20(15-29)4-6-22/h3-8,13-14H,9-12,17H2,1-2H3,(H,31,32,33)
InChIKeyIDNPBYCFAWFZOQ-UHFFFAOYSA-N
XLogP4.19
TPSA129.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 164618090) is 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2CC(=O)N1CCOCC1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is IDNPBYCFAWFZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-18-13-21(16-30)14-19(2)25(18)38-27-23-7-8-35(17-24(36)34-9-11-37-12-10-34)26(23)32-28(33-27)31-22-5-3-20(15-29)4-6-22/h3-8,13-14H,9-12,17H2,1-2H3,(H,31,32,33).
What are the key properties of 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 507.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 164618090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).