N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide

C22H24ClN5O4 — CID 175109645

IUPACN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1OC1CCOC1
InChIInChI=1S/C22H24ClN5O4/c1-2-20(29)27-18-4-3-14(9-19(18)32-17-6-8-31-13-17)21(30)28-7-5-16(12-28)26-22-24-10-15(23)11-25-22/h2-4,9-11,16-17H,1,5-8,12-13H2,(H,27,29)(H,24,25,26)
InChIKeyMVPNCGHIJZPZTK-UHFFFAOYSA-N
MW457.92 g/mol
LogP2.75
Rot. Bonds7

About N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide

N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide (PubChem CID 175109645) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide
PubChem CID175109645
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC NameN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1OC1CCOC1
InChIInChI=1S/C22H24ClN5O4/c1-2-20(29)27-18-4-3-14(9-19(18)32-17-6-8-31-13-17)21(30)28-7-5-16(12-28)26-22-24-10-15(23)11-25-22/h2-4,9-11,16-17H,1,5-8,12-13H2,(H,27,29)(H,24,25,26)
InChIKeyMVPNCGHIJZPZTK-UHFFFAOYSA-N
XLogP2.75
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]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

Related Compounds

N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
N-[4-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]prop-2-enamide
CID 153314139
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
CID 153314230
N-[4-[(3R)-3-[(6-fluoroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
CID 150887829
[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-(2,3-dihydro-1H-indol-6-yl)methanone
CID 153162079
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
CID 151897254
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
CID 122422254
N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174407

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide (CID 175109645) is N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1OC1CCOC1.
What is the InChIKey of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide?
The InChIKey is MVPNCGHIJZPZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c1-2-20(29)27-18-4-3-14(9-19(18)32-17-6-8-31-13-17)21(30)28-7-5-16(12-28)26-22-24-10-15(23)11-25-22/h2-4,9-11,16-17H,1,5-8,12-13H2,(H,27,29)(H,24,25,26).
What are the key properties of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide?
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide has a molecular weight of 457.92 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 175109645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).