(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide

C23H28ClN5O3 — CID 87637718

IUPAC(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(Cc3cccc(Cl)c3)C2)cn1)NOC1CCCCO1
InChIInChI=1S/C23H28ClN5O3/c24-18-5-3-4-17(12-18)15-29-10-9-20(16-29)27-21-14-25-19(13-26-21)7-8-22(30)28-32-23-6-1-2-11-31-23/h3-5,7-8,12-14,20,23H,1-2,6,9-11,15-16H2,(H,26,27)(H,28,30)/b8-7+/t20-,23?/m1/s1
InChIKeyWPRYOLHYXCOAOO-LYJVLZRRSA-N
MW457.96 g/mol
LogP3.40
Rot. Bonds8

About (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87637718) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87637718
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(Cc3cccc(Cl)c3)C2)cn1)NOC1CCCCO1
InChIInChI=1S/C23H28ClN5O3/c24-18-5-3-4-17(12-18)15-29-10-9-20(16-29)27-21-14-25-19(13-26-21)7-8-22(30)28-32-23-6-1-2-11-31-23/h3-5,7-8,12-14,20,23H,1-2,6,9-11,15-16H2,(H,26,27)(H,28,30)/b8-7+/t20-,23?/m1/s1
InChIKeyWPRYOLHYXCOAOO-LYJVLZRRSA-N
XLogP3.40
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86603808
3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91317550
(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87716559
(E)-3-[5-[[(3R)-1-(2-cyclohexylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87280616
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636745
tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
CID 87635911
(2R)-N-cyclopentyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propanamide
CID 90839485
(2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide
CID 91027721
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 90914348

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87637718) is (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cnc(N[C@@H]2CCN(Cc3cccc(Cl)c3)C2)cn1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is WPRYOLHYXCOAOO-LYJVLZRRSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c24-18-5-3-4-17(12-18)15-29-10-9-20(16-29)27-21-14-25-19(13-26-21)7-8-22(30)28-32-23-6-1-2-11-31-23/h3-5,7-8,12-14,20,23H,1-2,6,9-11,15-16H2,(H,26,27)(H,28,30)/b8-7+/t20-,23?/m1/s1.
What are the key properties of (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 457.96 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87637718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).