4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile

C27H29N5O3 — CID 59421293

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C27H29N5O3/c1-31(15-12-19-8-11-23(34-2)24(16-19)35-3)27-29-18-22(26(33)32-13-4-5-14-32)25(30-27)21-9-6-20(17-28)7-10-21/h6-11,16,18H,4-5,12-15H2,1-3H3
InChIKeyGSLVYECBWYUIPL-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.95
Rot. Bonds8

About 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile

4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile (PubChem CID 59421293) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
PubChem CID59421293
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C27H29N5O3/c1-31(15-12-19-8-11-23(34-2)24(16-19)35-3)27-29-18-22(26(33)32-13-4-5-14-32)25(30-27)21-9-6-20(17-28)7-10-21/h6-11,16,18H,4-5,12-15H2,1-3H3
InChIKeyGSLVYECBWYUIPL-UHFFFAOYSA-N
XLogP3.95
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile (CID 59421293) is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile is COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)cc1OC.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is GSLVYECBWYUIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-31(15-12-19-8-11-23(34-2)24(16-19)35-3)27-29-18-22(26(33)32-13-4-5-14-32)25(30-27)21-9-6-20(17-28)7-10-21/h6-11,16,18H,4-5,12-15H2,1-3H3.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 471.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59421293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).