(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide

C22H26ClFN6O3 — CID 153314045

IUPAC(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN(C)C)c(F)c3)C2)ncc1Cl
InChIInChI=1S/C22H26ClFN6O3/c1-29(2)9-4-5-19(31)27-18-7-6-14(11-17(18)24)21(32)30-10-8-15(13-30)26-22-25-12-16(23)20(28-22)33-3/h4-7,11-12,15H,8-10,13H2,1-3H3,(H,27,31)(H,25,26,28)/b5-4+/t15-/m1/s1
InChIKeyDFIYSRMKKAAUCG-MBVDDHJVSA-N
MW476.94 g/mol
LogP2.66
Rot. Bonds8

About (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 153314045) has the molecular formula C22H26ClFN6O3 and a molecular weight of 476.94 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
PubChem CID153314045
Molecular FormulaC22H26ClFN6O3
Molecular Weight476.94 g/mol
Exact Mass476.17
IUPAC Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN(C)C)c(F)c3)C2)ncc1Cl
InChIInChI=1S/C22H26ClFN6O3/c1-29(2)9-4-5-19(31)27-18-7-6-14(11-17(18)24)21(32)30-10-8-15(13-30)26-22-25-12-16(23)20(28-22)33-3/h4-7,11-12,15H,8-10,13H2,1-3H3,(H,27,31)(H,25,26,28)/b5-4+/t15-/m1/s1
InChIKeyDFIYSRMKKAAUCG-MBVDDHJVSA-N
XLogP2.66
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 153314045) is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide is COc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN(C)C)c(F)c3)C2)ncc1Cl.
What is the InChIKey of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is DFIYSRMKKAAUCG-MBVDDHJVSA-N. The full InChI is InChI=1S/C22H26ClFN6O3/c1-29(2)9-4-5-19(31)27-18-7-6-14(11-17(18)24)21(32)30-10-8-15(13-30)26-22-25-12-16(23)20(28-22)33-3/h4-7,11-12,15H,8-10,13H2,1-3H3,(H,27,31)(H,25,26,28)/b5-4+/t15-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 476.94 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 153314045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).