(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide

C19H21ClN6O3 — CID 147169460

IUPAC(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1
InChIInChI=1S/C19H21ClN6O3/c1-3-4-16(27)23-12-5-6-15(21-9-12)18(28)26-8-7-13(11-26)24-19-22-10-14(20)17(25-19)29-2/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,23,27)(H,22,24,25)/b4-3+/t13-/m1/s1
InChIKeyBXLFDQKBLYJUDW-ITDFMYJTSA-N
MW416.87 g/mol
LogP2.37
Rot. Bonds6

About (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide

(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide (PubChem CID 147169460) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
PubChem CID147169460
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1
InChIInChI=1S/C19H21ClN6O3/c1-3-4-16(27)23-12-5-6-15(21-9-12)18(28)26-8-7-13(11-26)24-19-22-10-14(20)17(25-19)29-2/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,23,27)(H,22,24,25)/b4-3+/t13-/m1/s1
InChIKeyBXLFDQKBLYJUDW-ITDFMYJTSA-N
XLogP2.37
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.37
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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Related Compounds

(E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 175112365
(5-amino-2-pyridinyl)-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 147235702
[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid
CID 175763507
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
CID 147668383
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide
CID 156755904
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
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
(3R)-3-[(5-chloro-4-cyclopropyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175353031
(E)-N-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 167153923

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide (CID 147169460) is (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide is C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)nc1.
What is the InChIKey of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
The InChIKey is BXLFDQKBLYJUDW-ITDFMYJTSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-3-4-16(27)23-12-5-6-15(21-9-12)18(28)26-8-7-13(11-26)24-19-22-10-14(20)17(25-19)29-2/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,23,27)(H,22,24,25)/b4-3+/t13-/m1/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide has a molecular weight of 416.87 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 147169460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).