N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C22H23ClN6O2 — CID 153387536

IUPACN-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(/C=N/c3ncc(Cl)c(N4CCC4)n3)C2)cc1
InChIInChI=1S/C22H23ClN6O2/c1-2-19(30)26-17-6-4-16(5-7-17)21(31)29-11-8-15(14-29)12-24-22-25-13-18(23)20(27-22)28-9-3-10-28/h2,4-7,12-13,15H,1,3,8-11,14H2,(H,26,30)/b24-12+
InChIKeyXBTRCQUSAQTBHM-WYMPLXKRSA-N
MW438.92 g/mol
LogP3.33
Rot. Bonds6

About N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153387536) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID153387536
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC NameN-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(/C=N/c3ncc(Cl)c(N4CCC4)n3)C2)cc1
InChIInChI=1S/C22H23ClN6O2/c1-2-19(30)26-17-6-4-16(5-7-17)21(31)29-11-8-15(14-29)12-24-22-25-13-18(23)20(27-22)28-9-3-10-28/h2,4-7,12-13,15H,1,3,8-11,14H2,(H,26,30)/b24-12+
InChIKeyXBTRCQUSAQTBHM-WYMPLXKRSA-N
XLogP3.33
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314205
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358348
N-[4-[4-(3-chlorophenyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166405289
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 153387536) is N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC(/C=N/c3ncc(Cl)c(N4CCC4)n3)C2)cc1.
What is the InChIKey of N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is XBTRCQUSAQTBHM-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-2-19(30)26-17-6-4-16(5-7-17)21(31)29-11-8-15(14-29)12-24-22-25-13-18(23)20(27-22)28-9-3-10-28/h2,4-7,12-13,15H,1,3,8-11,14H2,(H,26,30)/b24-12+.
What are the key properties of N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 438.92 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(E)-[4-(azetidin-1-yl)-5-chloropyrimidin-2-yl]iminomethyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153387536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).