(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide

C25H31ClN6O3 — CID 147668383

IUPAC(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCCCC4)cc3)C2)ncc1Cl
InChIInChI=1S/C25H31ClN6O3/c1-35-23-21(26)16-27-25(30-23)29-20-11-15-32(17-20)24(34)18-7-9-19(10-8-18)28-22(33)6-5-14-31-12-3-2-4-13-31/h5-10,16,20H,2-4,11-15,17H2,1H3,(H,28,33)(H,27,29,30)/b6-5+/t20-/m1/s1
InChIKeyGMTFLFKNBWKDPY-RRFGBZISSA-N
MW499.02 g/mol
LogP3.45
Rot. Bonds8

About (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 147668383) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
PubChem CID147668383
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCCCC4)cc3)C2)ncc1Cl
InChIInChI=1S/C25H31ClN6O3/c1-35-23-21(26)16-27-25(30-23)29-20-11-15-32(17-20)24(34)18-7-9-19(10-8-18)28-22(33)6-5-14-31-12-3-2-4-13-31/h5-10,16,20H,2-4,11-15,17H2,1H3,(H,28,33)(H,27,29,30)/b6-5+/t20-/m1/s1
InChIKeyGMTFLFKNBWKDPY-RRFGBZISSA-N
XLogP3.45
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 53.45
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

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
(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
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
(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
CID 147169460
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
(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
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
(E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 163459482

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide (CID 147668383) is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide is COc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCCCC4)cc3)C2)ncc1Cl.
What is the InChIKey of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is GMTFLFKNBWKDPY-RRFGBZISSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-35-23-21(26)16-27-25(30-23)29-20-11-15-32(17-20)24(34)18-7-9-19(10-8-18)28-22(33)6-5-14-31-12-3-2-4-13-31/h5-10,16,20H,2-4,11-15,17H2,1H3,(H,28,33)(H,27,29,30)/b6-5+/t20-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 499.02 g/mol, XLogP of 3.45, 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]phenyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 147668383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).