N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C21H23ClN6O2 — CID 170311283

IUPACN-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C(=O)c2cnc(NC(C)c3ccc(C#N)cc3Cl)nc2)C1
InChIInChI=1S/C21H23ClN6O2/c1-13(18-5-4-15(9-23)8-19(18)22)26-21-24-10-16(11-25-21)20(30)28-7-6-17(12-28)27(3)14(2)29/h4-5,8,10-11,13,17H,6-7,12H2,1-3H3,(H,24,25,26)
InChIKeyBYJFTLSTQZLLQH-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.87
Rot. Bonds5

About N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 170311283) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID170311283
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC NameN-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C(=O)c2cnc(NC(C)c3ccc(C#N)cc3Cl)nc2)C1
InChIInChI=1S/C21H23ClN6O2/c1-13(18-5-4-15(9-23)8-19(18)22)26-21-24-10-16(11-25-21)20(30)28-7-6-17(12-28)27(3)14(2)29/h4-5,8,10-11,13,17H,6-7,12H2,1-3H3,(H,24,25,26)
InChIKeyBYJFTLSTQZLLQH-UHFFFAOYSA-N
XLogP2.87
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide 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 N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 170311283) is N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(C(=O)c2cnc(NC(C)c3ccc(C#N)cc3Cl)nc2)C1.
What is the InChIKey of N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is BYJFTLSTQZLLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-13(18-5-4-15(9-23)8-19(18)22)26-21-24-10-16(11-25-21)20(30)28-7-6-17(12-28)27(3)14(2)29/h4-5,8,10-11,13,17H,6-7,12H2,1-3H3,(H,24,25,26).
What are the key properties of N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 426.91 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 170311283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).