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

C25H33N5O3 — CID 86603808

IUPAC(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1cccc(CN2CC[C@@H](Nc3cnc(/C=C/C(=O)NOC4CCCCO4)cn3)C2)c1C
InChIInChI=1S/C25H33N5O3/c1-18-6-5-7-20(19(18)2)16-30-12-11-22(17-30)28-23-15-26-21(14-27-23)9-10-24(31)29-33-25-8-3-4-13-32-25/h5-7,9-10,14-15,22,25H,3-4,8,11-13,16-17H2,1-2H3,(H,27,28)(H,29,31)/b10-9+/t22-,25?/m1/s1
InChIKeyOOORLQUZDPRBNT-UHYMIHSQSA-N
MW451.57 g/mol
LogP3.37
Rot. Bonds8

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

(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86603808) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86603808
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1cccc(CN2CC[C@@H](Nc3cnc(/C=C/C(=O)NOC4CCCCO4)cn3)C2)c1C
InChIInChI=1S/C25H33N5O3/c1-18-6-5-7-20(19(18)2)16-30-12-11-22(17-30)28-23-15-26-21(14-27-23)9-10-24(31)29-33-25-8-3-4-13-32-25/h5-7,9-10,14-15,22,25H,3-4,8,11-13,16-17H2,1-2H3,(H,27,28)(H,29,31)/b10-9+/t22-,25?/m1/s1
InChIKeyOOORLQUZDPRBNT-UHYMIHSQSA-N
XLogP3.37
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (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) is (E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is Cc1cccc(CN2CC[C@@H](Nc3cnc(/C=C/C(=O)NOC4CCCCO4)cn3)C2)c1C.
What is the InChIKey of (E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is OOORLQUZDPRBNT-UHYMIHSQSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18-6-5-7-20(19(18)2)16-30-12-11-22(17-30)28-23-15-26-21(14-27-23)9-10-24(31)29-33-25-8-3-4-13-32-25/h5-7,9-10,14-15,22,25H,3-4,8,11-13,16-17H2,1-2H3,(H,27,28)(H,29,31)/b10-9+/t22-,25?/m1/s1.
What are the key properties of (E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 451.57 g/mol, XLogP of 3.37, 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-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86603808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).