N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C20H22ClN5O3 — CID 153314257

IUPACN-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(OCC)n3)C2)cc1
InChIInChI=1S/C20H22ClN5O3/c1-3-17(27)23-14-7-5-13(6-8-14)19(28)26-10-9-15(12-26)24-20-22-11-16(21)18(25-20)29-4-2/h3,5-8,11,15H,1,4,9-10,12H2,2H3,(H,23,27)(H,22,24,25)
InChIKeyPFXZHCLSFRUVLY-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.98
Rot. Bonds7

About N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153314257) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID153314257
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC NameN-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(OCC)n3)C2)cc1
InChIInChI=1S/C20H22ClN5O3/c1-3-17(27)23-14-7-5-13(6-8-14)19(28)26-10-9-15(12-26)24-20-22-11-16(21)18(25-20)29-4-2/h3,5-8,11,15H,1,4,9-10,12H2,2H3,(H,23,27)(H,22,24,25)
InChIKeyPFXZHCLSFRUVLY-UHFFFAOYSA-N
XLogP2.98
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 153314257) is N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(OCC)n3)C2)cc1.
What is the InChIKey of N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is PFXZHCLSFRUVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-3-17(27)23-14-7-5-13(6-8-14)19(28)26-10-9-15(12-26)24-20-22-11-16(21)18(25-20)29-4-2/h3,5-8,11,15H,1,4,9-10,12H2,2H3,(H,23,27)(H,22,24,25).
What are the key properties of N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 415.88 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153314257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).