(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C22H26ClN5O2 — CID 159250541

IUPAC(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C22H26ClN5O2/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29)/b4-3+/t16-/m0/s1
InChIKeyKVFXAFOKLGOZPZ-CWDCEQMOSA-N
MW427.94 g/mol
LogP2.89
Rot. Bonds7

About (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 159250541) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID159250541
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C22H26ClN5O2/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29)/b4-3+/t16-/m0/s1
InChIKeyKVFXAFOKLGOZPZ-CWDCEQMOSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160818903
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 159950056
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 154046658
N-[4-[(3S)-3-[(6-chloroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 157396801
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-cyclohexyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135141538
(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one
CID 158101440
(E)-N-[4-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025506
N-[4-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 154047569

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 159250541) is (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.
What is the InChIKey of (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is KVFXAFOKLGOZPZ-CWDCEQMOSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29)/b4-3+/t16-/m0/s1.
What are the key properties of (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 427.94 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 159250541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).