2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid

C30H29N7O4 — CID 175827188

IUPAC2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccccc2C#N)nc2c1CCN(C(=O)C1CCCN1C(=O)O)CC2
InChIInChI=1S/C30H29N7O4/c1-18-14-20(16-31)15-19(2)26(18)41-27-22-9-12-36(28(38)25-8-5-11-37(25)30(39)40)13-10-24(22)34-29(35-27)33-23-7-4-3-6-21(23)17-32/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H,39,40)(H,33,34,35)
InChIKeyWXYOKJVHSRKFML-UHFFFAOYSA-N
MW551.61 g/mol
LogP4.44
Rot. Bonds5

About 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid

2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175827188) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175827188
Molecular FormulaC30H29N7O4
Molecular Weight551.61 g/mol
Exact Mass551.23
IUPAC Name2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccccc2C#N)nc2c1CCN(C(=O)C1CCCN1C(=O)O)CC2
InChIInChI=1S/C30H29N7O4/c1-18-14-20(16-31)15-19(2)26(18)41-27-22-9-12-36(28(38)25-8-5-11-37(25)30(39)40)13-10-24(22)34-29(35-27)33-23-7-4-3-6-21(23)17-32/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H,39,40)(H,33,34,35)
InChIKeyWXYOKJVHSRKFML-UHFFFAOYSA-N
XLogP4.44
TPSA155.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid (CID 175827188) is 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccccc2C#N)nc2c1CCN(C(=O)C1CCCN1C(=O)O)CC2.
What is the InChIKey of 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WXYOKJVHSRKFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O4/c1-18-14-20(16-31)15-19(2)26(18)41-27-22-9-12-36(28(38)25-8-5-11-37(25)30(39)40)13-10-24(22)34-29(35-27)33-23-7-4-3-6-21(23)17-32/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H,39,40)(H,33,34,35).
What are the key properties of 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid?
2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 551.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).