N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide

C20H22ClN5O2 — CID 153314137

IUPACN-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(C)n3)C2)cc1C
InChIInChI=1S/C20H22ClN5O2/c1-4-18(27)25-17-6-5-14(9-12(17)2)19(28)26-8-7-15(11-26)24-20-22-10-16(21)13(3)23-20/h4-6,9-10,15H,1,7-8,11H2,2-3H3,(H,25,27)(H,22,23,24)/t15-/m1/s1
InChIKeyNZPIEKMSIASRGO-OAHLLOKOSA-N
MW399.88 g/mol
LogP3.20
Rot. Bonds5

About N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide

N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide (PubChem CID 153314137) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
PubChem CID153314137
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC NameN-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(C)n3)C2)cc1C
InChIInChI=1S/C20H22ClN5O2/c1-4-18(27)25-17-6-5-14(9-12(17)2)19(28)26-8-7-15(11-26)24-20-22-10-16(21)13(3)23-20/h4-6,9-10,15H,1,7-8,11H2,2-3H3,(H,25,27)(H,22,23,24)/t15-/m1/s1
InChIKeyNZPIEKMSIASRGO-OAHLLOKOSA-N
XLogP3.20
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide 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-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide (CID 153314137) is N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(C)n3)C2)cc1C.
What is the InChIKey of N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide?
The InChIKey is NZPIEKMSIASRGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-4-18(27)25-17-6-5-14(9-12(17)2)19(28)26-8-7-15(11-26)24-20-22-10-16(21)13(3)23-20/h4-6,9-10,15H,1,7-8,11H2,2-3H3,(H,25,27)(H,22,23,24)/t15-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide?
N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide has a molecular weight of 399.88 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(5-chloro-4-methylpyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 153314137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).